GENERAL INFO

Title: 000092971
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -615.076804184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1939 1.5516 -0.0051 1.5637

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0319 -72.5078 -96.4339 10.2987 -0.1236 -0.2093

JOB |

Energies

Energy Value Units
SCF Done: -615.076807964 Eh
Zero-point correction 0.214635 Eh
Thermal correction to Energy 0.227283 Eh
Thermal correction to Enthalpy 0.228227 Eh
Thermal correction to Gibbs Free Energy 0.174134 Eh
Sum of electronic and zero-point Energies -614.862173 Eh
Sum of electronic and thermal Energies -614.849525 Eh
Sum of electronic and thermal Enthalpies -614.848580 Eh
Sum of electronic and thermal Free Energies -614.902674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2093 -1.5496 0.0051 1.5636

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8552 -72.7418 -96.4354 10.2544 -0.0377 -0.0106

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