GENERAL INFO

Title: 000136073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69926
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: -613.875166834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6242 -1.1538 1.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4913 -74.1513 -94.1649 -0.0001 0.0003 -0.1515

JOB |

Energies

Energy Value Units
SCF Done: -613.875171478 Eh
Zero-point correction 0.193893 Eh
Thermal correction to Energy 0.204721 Eh
Thermal correction to Enthalpy 0.205665 Eh
Thermal correction to Gibbs Free Energy 0.157043 Eh
Sum of electronic and zero-point Energies -613.681278 Eh
Sum of electronic and thermal Energies -613.670451 Eh
Sum of electronic and thermal Enthalpies -613.669507 Eh
Sum of electronic and thermal Free Energies -613.718128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6558 -1.1362 1.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4915 -74.1450 -94.2250 0.0000 0.0000 0.6997

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