GENERAL INFO

Title: 000278082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16
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: -618.461616788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0034 0.0000 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3724 -84.8823 -98.2445 0.0000 -0.8069 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -618.461614690 Eh
Zero-point correction 0.268305 Eh
Thermal correction to Energy 0.281533 Eh
Thermal correction to Enthalpy 0.282478 Eh
Thermal correction to Gibbs Free Energy 0.229747 Eh
Sum of electronic and zero-point Energies -618.193310 Eh
Sum of electronic and thermal Energies -618.180081 Eh
Sum of electronic and thermal Enthalpies -618.179137 Eh
Sum of electronic and thermal Free Energies -618.231868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0034 0.0000 0.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3573 -84.8827 -98.2594 0.0000 -0.7103 0.0000

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