GENERAL INFO

Title: 000186564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -882.928382454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0840 3.4568 -0.5069 3.4947

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7145 -120.9761 -128.1548 4.5644 3.5264 -0.1121

JOB |

Energies

Energy Value Units
SCF Done: -882.928364018 Eh
Zero-point correction 0.295042 Eh
Thermal correction to Energy 0.311699 Eh
Thermal correction to Enthalpy 0.312643 Eh
Thermal correction to Gibbs Free Energy 0.251819 Eh
Sum of electronic and zero-point Energies -882.633322 Eh
Sum of electronic and thermal Energies -882.616665 Eh
Sum of electronic and thermal Enthalpies -882.615721 Eh
Sum of electronic and thermal Free Energies -882.676545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0152 -3.4675 0.4356 3.4948

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4436 -120.8805 -128.2203 -3.9731 -3.3657 -0.1918

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