GENERAL INFO

Title: 000244377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12O2
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: -766.378287151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2869 -0.5840 -0.1544 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2878 -93.3296 -106.1836 6.5445 2.4710 -3.5798

JOB |

Energies

Energy Value Units
SCF Done: -766.378288538 Eh
Zero-point correction 0.232875 Eh
Thermal correction to Energy 0.246822 Eh
Thermal correction to Enthalpy 0.247766 Eh
Thermal correction to Gibbs Free Energy 0.191234 Eh
Sum of electronic and zero-point Energies -766.145414 Eh
Sum of electronic and thermal Energies -766.131467 Eh
Sum of electronic and thermal Enthalpies -766.130523 Eh
Sum of electronic and thermal Free Energies -766.187054 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2874 -0.5859 0.1433 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2452 -93.1071 -106.2140 -6.3684 2.7696 3.2846

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