GENERAL INFO

Title: 000140496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72668
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: -616.026937494 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7040 -0.0105 0.0003 0.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3197 -78.6329 -102.3552 -0.0630 -0.0004 0.0140

JOB |

Energies

Energy Value Units
SCF Done: -616.026936144 Eh
Zero-point correction 0.223254 Eh
Thermal correction to Energy 0.234403 Eh
Thermal correction to Enthalpy 0.235347 Eh
Thermal correction to Gibbs Free Energy 0.186038 Eh
Sum of electronic and zero-point Energies -615.803682 Eh
Sum of electronic and thermal Energies -615.792534 Eh
Sum of electronic and thermal Enthalpies -615.791589 Eh
Sum of electronic and thermal Free Energies -615.840898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7041 -0.0047 0.0003 0.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3145 -78.6337 -102.3551 -0.0269 0.0007 0.0077

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