GENERAL INFO

Title: 000017125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -616.046327246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0914 0.0494 0.0434 0.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8551 -79.6984 -99.8733 0.0004 1.6298 1.3920

JOB |

Energies

Energy Value Units
SCF Done: -616.046346840 Eh
Zero-point correction 0.223398 Eh
Thermal correction to Energy 0.235406 Eh
Thermal correction to Enthalpy 0.236351 Eh
Thermal correction to Gibbs Free Energy 0.185542 Eh
Sum of electronic and zero-point Energies -615.822949 Eh
Sum of electronic and thermal Energies -615.810940 Eh
Sum of electronic and thermal Enthalpies -615.809996 Eh
Sum of electronic and thermal Free Energies -615.860805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0890 0.0551 -0.0416 0.1127

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7836 -79.7339 -99.9130 0.0492 1.0241 -1.6742

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