GENERAL INFO

Title: 000148773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79993
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: -615.061611603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2304 -1.4485 -1.9420 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7744 -75.9371 -92.9461 5.2803 8.7006 -1.6001

JOB |

Energies

Energy Value Units
SCF Done: -615.061620802 Eh
Zero-point correction 0.217490 Eh
Thermal correction to Energy 0.228569 Eh
Thermal correction to Enthalpy 0.229514 Eh
Thermal correction to Gibbs Free Energy 0.180605 Eh
Sum of electronic and zero-point Energies -614.844131 Eh
Sum of electronic and thermal Energies -614.833051 Eh
Sum of electronic and thermal Enthalpies -614.832107 Eh
Sum of electronic and thermal Free Energies -614.881016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2069 -1.4616 -1.9469 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4282 -76.2248 -92.9172 5.3200 8.5532 -1.7428

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