GENERAL INFO

Title: 000054005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14
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: -693.395044561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4373 -0.5845 0.0032 0.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2339 -90.5086 -112.1477 -0.8733 -0.3027 2.4050

JOB |

Energies

Energy Value Units
SCF Done: -693.395042658 Eh
Zero-point correction 0.258594 Eh
Thermal correction to Energy 0.271958 Eh
Thermal correction to Enthalpy 0.272903 Eh
Thermal correction to Gibbs Free Energy 0.218945 Eh
Sum of electronic and zero-point Energies -693.136449 Eh
Sum of electronic and thermal Energies -693.123084 Eh
Sum of electronic and thermal Enthalpies -693.122140 Eh
Sum of electronic and thermal Free Energies -693.176097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4432 0.5800 -0.0030 0.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2381 -90.6154 -112.1023 -0.8506 0.3929 -2.6009

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