GENERAL INFO

Title: 000136075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69924
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: -539.794906830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1736 0.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7667 -73.9447 -78.0145 0.0005 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -539.794906830 Eh
Zero-point correction 0.207002 Eh
Thermal correction to Energy 0.218970 Eh
Thermal correction to Enthalpy 0.219914 Eh
Thermal correction to Gibbs Free Energy 0.169273 Eh
Sum of electronic and zero-point Energies -539.587905 Eh
Sum of electronic and thermal Energies -539.575937 Eh
Sum of electronic and thermal Enthalpies -539.574993 Eh
Sum of electronic and thermal Free Energies -539.625634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1736 0.1736

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7667 -73.9447 -78.0225 -0.0003 0.0000 0.0001

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