GENERAL INFO

Title: 000010680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -727.100413290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1435 3.9463 -0.3833 4.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0891 -98.7545 -103.7134 -12.0058 1.1649 0.2894

JOB |

Energies

Energy Value Units
SCF Done: -727.100402697 Eh
Zero-point correction 0.204055 Eh
Thermal correction to Energy 0.216788 Eh
Thermal correction to Enthalpy 0.217732 Eh
Thermal correction to Gibbs Free Energy 0.163289 Eh
Sum of electronic and zero-point Energies -726.896348 Eh
Sum of electronic and thermal Energies -726.883615 Eh
Sum of electronic and thermal Enthalpies -726.882670 Eh
Sum of electronic and thermal Free Energies -726.937114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1648 -3.9530 0.0530 4.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2092 -98.5949 -103.6271 12.1410 -0.0738 0.6016

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