GENERAL INFO

Title: /138 138_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477011
Program: Gaussian 16 ES64L-G16RevC.01
Author: Funes, Ignacio
Formula: C21H31BIN2O2
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: -1400.29966872 Eh

Spin

S^2

S**2 before annihilation = 0.7573

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9965 0.4243 2.5321 2.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8517 -183.9581 -194.5707 2.5059 -5.7997 1.6247

JOB |

Energies

Energy Value Units
SCF Done: -1400.29966872 Eh
Zero-point correction 0.494509 Eh
Thermal correction to Energy 0.522403 Eh
Thermal correction to Enthalpy 0.523347 Eh
Thermal correction to Gibbs Free Energy 0.435127 Eh
Sum of electronic and zero-point Energies -1399.805159 Eh
Sum of electronic and thermal Energies -1399.777266 Eh
Sum of electronic and thermal Enthalpies -1399.776322 Eh
Sum of electronic and thermal Free Energies -1399.864542 Eh

Spin

S^2

S**2 before annihilation = 0.7573

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9965 0.4243 2.5321 2.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8517 -183.9580 -194.5707 2.5059 -5.7997 1.6247

JOB |

Energies

Energy Value Units
SCF Done: -1401.49564387 Eh

Energy Value Units
HF -1401.4956439 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0610 0.5488 2.6753 2.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0404 -185.3108 -195.0213 2.1436 -5.5821 1.8043

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