GENERAL INFO

Title: /64 64_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477243
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C13H14BINO2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1030.91551628 Eh

Spin

S^2

S**2 before annihilation = 0.7628

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5633 6.2121 -0.1355 7.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6423 -126.7634 -113.9188 -4.8594 8.4584 -2.1528

JOB |

Energies

Energy Value Units
SCF Done: -1030.91551628 Eh
Zero-point correction 0.253269 Eh
Thermal correction to Energy 0.270358 Eh
Thermal correction to Enthalpy 0.271302 Eh
Thermal correction to Gibbs Free Energy 0.203659 Eh
Sum of electronic and zero-point Energies -1030.662247 Eh
Sum of electronic and thermal Energies -1030.645159 Eh
Sum of electronic and thermal Enthalpies -1030.644214 Eh
Sum of electronic and thermal Free Energies -1030.711858 Eh

Spin

S^2

S**2 before annihilation = 0.7628

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5633 6.2121 -0.1355 7.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6423 -126.7634 -113.9188 -4.8594 8.4584 -2.1528

JOB |

Energies

Energy Value Units
SCF Done: -1031.71737396 Eh

Energy Value Units
HF -1031.717374 Eh

Spin

S^2

S**2 before annihilation = 0.7624

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7715 6.0173 -0.1310 7.6806

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5165 -127.9346 -114.3677 -5.0283 8.2474 -2.4678

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