GENERAL INFO

Title: 000010740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12
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: -539.924641527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 -0.0034 0.3707 0.3707

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5305 -83.1626 -76.0160 5.1591 0.0117 -0.1053

JOB |

Energies

Energy Value Units
SCF Done: -539.924676618 Eh
Zero-point correction 0.211061 Eh
Thermal correction to Energy 0.222278 Eh
Thermal correction to Enthalpy 0.223222 Eh
Thermal correction to Gibbs Free Energy 0.173217 Eh
Sum of electronic and zero-point Energies -539.713616 Eh
Sum of electronic and thermal Energies -539.702399 Eh
Sum of electronic and thermal Enthalpies -539.701454 Eh
Sum of electronic and thermal Free Energies -539.751459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.3702 0.0003 0.3703

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2879 -76.0060 -84.4046 0.0039 3.4478 0.0001

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