GENERAL INFO

Title: 000296832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14
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: -693.279451823 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3941 -0.1890 0.0010 0.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4322 -89.8786 -115.5738 -1.3212 -0.0343 -0.1233

JOB |

Energies

Energy Value Units
SCF Done: -693.279450039 Eh
Zero-point correction 0.253542 Eh
Thermal correction to Energy 0.269326 Eh
Thermal correction to Enthalpy 0.270270 Eh
Thermal correction to Gibbs Free Energy 0.207186 Eh
Sum of electronic and zero-point Energies -693.025908 Eh
Sum of electronic and thermal Energies -693.010124 Eh
Sum of electronic and thermal Enthalpies -693.009180 Eh
Sum of electronic and thermal Free Energies -693.072264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3934 0.1905 0.0004 0.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4502 -89.8913 -115.5743 1.2914 0.0002 -0.0012

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