GENERAL INFO

Title: 000010251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -728.292741106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2813 -2.3111 0.3802 2.6697

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0857 -105.6138 -96.7720 -10.2866 0.7097 4.9756

JOB |

Energies

Energy Value Units
SCF Done: -728.292740424 Eh
Zero-point correction 0.226409 Eh
Thermal correction to Energy 0.239668 Eh
Thermal correction to Enthalpy 0.240613 Eh
Thermal correction to Gibbs Free Energy 0.185236 Eh
Sum of electronic and zero-point Energies -728.066331 Eh
Sum of electronic and thermal Energies -728.053072 Eh
Sum of electronic and thermal Enthalpies -728.052128 Eh
Sum of electronic and thermal Free Energies -728.107505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2712 -2.3084 0.4278 2.6698

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0054 -105.4146 -96.9946 -10.1608 0.9350 5.1706

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