GENERAL INFO

Title: 000298915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O2
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: -880.567907616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8695 0.5340 0.3173 2.9359

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8704 -102.6960 -126.5305 -7.5534 -0.7785 -0.5298

JOB |

Energies

Energy Value Units
SCF Done: -880.567890699 Eh
Zero-point correction 0.251166 Eh
Thermal correction to Energy 0.266408 Eh
Thermal correction to Enthalpy 0.267352 Eh
Thermal correction to Gibbs Free Energy 0.208578 Eh
Sum of electronic and zero-point Energies -880.316725 Eh
Sum of electronic and thermal Energies -880.301483 Eh
Sum of electronic and thermal Enthalpies -880.300539 Eh
Sum of electronic and thermal Free Energies -880.359313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8526 -0.6206 -0.3091 2.9356

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9053 -103.2127 -126.5220 7.9685 0.7128 -0.6955

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