GENERAL INFO

Title: 000141588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10
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: -538.700329069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4617 0.0000 0.0531 0.4647

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4411 -71.0222 -84.0688 -0.0001 1.6605 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -538.700327630 Eh
Zero-point correction 0.189838 Eh
Thermal correction to Energy 0.199257 Eh
Thermal correction to Enthalpy 0.200201 Eh
Thermal correction to Gibbs Free Energy 0.155307 Eh
Sum of electronic and zero-point Energies -538.510489 Eh
Sum of electronic and thermal Energies -538.501070 Eh
Sum of electronic and thermal Enthalpies -538.500126 Eh
Sum of electronic and thermal Free Energies -538.545021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4621 0.0000 -0.0497 0.4648

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4327 -71.0224 -84.0918 0.0000 -1.5840 -0.0001

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