GENERAL INFO

Title: 000074417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16
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: -618.486127147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0921 0.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5460 -88.1155 -98.0867 -0.0003 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -618.486127150 Eh
Zero-point correction 0.271942 Eh
Thermal correction to Energy 0.283803 Eh
Thermal correction to Enthalpy 0.284748 Eh
Thermal correction to Gibbs Free Energy 0.234673 Eh
Sum of electronic and zero-point Energies -618.214185 Eh
Sum of electronic and thermal Energies -618.202324 Eh
Sum of electronic and thermal Enthalpies -618.201380 Eh
Sum of electronic and thermal Free Energies -618.251454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0921 0.0921

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5460 -88.1155 -98.0856 0.0002 -0.0002 0.0001

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