GENERAL INFO

Title: 000007018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 O 1
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: -613.917415956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.2521 -0.0002 4.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6542 -84.9052 -91.1914 0.0000 -0.0001 0.0056

JOB |

Energies

Energy Value Units
SCF Done: -613.917415956 Eh
Zero-point correction 0.194796 Eh
Thermal correction to Energy 0.205683 Eh
Thermal correction to Enthalpy 0.206627 Eh
Thermal correction to Gibbs Free Energy 0.157723 Eh
Sum of electronic and zero-point Energies -613.722620 Eh
Sum of electronic and thermal Energies -613.711733 Eh
Sum of electronic and thermal Enthalpies -613.710789 Eh
Sum of electronic and thermal Free Energies -613.759693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.2521 -0.0002 4.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6542 -84.9427 -91.1914 0.0000 0.0001 -0.0053

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