GENERAL INFO

Title: /63 63_PhI_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475345
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C37H51BIN2
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: -1871.23103522 Eh

Spin

S^2

S**2 before annihilation = 0.7559

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 -0.8664 -4.2202 4.3233

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4813 -262.8880 -271.4534 3.1351 0.1260 1.7349

JOB |

Energies

Energy Value Units
SCF Done: -1871.23103522 Eh
Zero-point correction 0.804649 Eh
Thermal correction to Energy 0.848987 Eh
Thermal correction to Enthalpy 0.849931 Eh
Thermal correction to Gibbs Free Energy 0.723463 Eh
Sum of electronic and zero-point Energies -1870.426387 Eh
Sum of electronic and thermal Energies -1870.382048 Eh
Sum of electronic and thermal Enthalpies -1870.381104 Eh
Sum of electronic and thermal Free Energies -1870.507572 Eh

Spin

S^2

S**2 before annihilation = 0.7559

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3598 -0.8664 -4.2202 4.3232

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.4813 -262.8879 -271.4534 3.1351 0.1260 1.7349

JOB |

Energies

Energy Value Units
SCF Done: -1872.90151916 Eh

Energy Value Units
HF -1872.9015192 Eh

Spin

S^2

S**2 before annihilation = 0.7563

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2884 -0.8858 -4.1163 4.2204

Quadrupole moment

XX YY ZZ XY XZ YZ
-262.9988 -264.3800 -272.8947 3.4373 0.9099 1.5864

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