GENERAL INFO

Title: 000155464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -689.057437049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2644 -1.8302 0.0003 2.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0639 -83.1982 -99.4257 -4.9243 0.0012 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -689.057436043 Eh
Zero-point correction 0.197952 Eh
Thermal correction to Energy 0.210213 Eh
Thermal correction to Enthalpy 0.211157 Eh
Thermal correction to Gibbs Free Energy 0.160097 Eh
Sum of electronic and zero-point Energies -688.859484 Eh
Sum of electronic and thermal Energies -688.847223 Eh
Sum of electronic and thermal Enthalpies -688.846279 Eh
Sum of electronic and thermal Free Energies -688.897339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2400 1.8600 0.0003 2.9115

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6254 -82.9697 -99.4260 -5.0548 -0.0013 -0.0008

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