GENERAL INFO

Title: 000095724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60696
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: -613.919124796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3015 1.1266 0.0000 1.7214

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0863 -79.7045 -94.0542 3.1543 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -613.919152593 Eh
Zero-point correction 0.194762 Eh
Thermal correction to Energy 0.205638 Eh
Thermal correction to Enthalpy 0.206582 Eh
Thermal correction to Gibbs Free Energy 0.158379 Eh
Sum of electronic and zero-point Energies -613.724391 Eh
Sum of electronic and thermal Energies -613.713515 Eh
Sum of electronic and thermal Enthalpies -613.712571 Eh
Sum of electronic and thermal Free Energies -613.760774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2739 1.1579 0.0000 1.7215

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3912 -79.4829 -94.0550 -3.5196 -0.0001 0.0002

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