GENERAL INFO

Title: 000078325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14
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: -579.213706579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5796 -0.0001 0.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7636 -78.1388 -94.4796 0.0000 0.0000 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -579.213706581 Eh
Zero-point correction 0.239618 Eh
Thermal correction to Energy 0.251840 Eh
Thermal correction to Enthalpy 0.252784 Eh
Thermal correction to Gibbs Free Energy 0.202046 Eh
Sum of electronic and zero-point Energies -578.974088 Eh
Sum of electronic and thermal Energies -578.961866 Eh
Sum of electronic and thermal Enthalpies -578.960922 Eh
Sum of electronic and thermal Free Energies -579.011661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.5796 -0.0001 0.5796

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7636 -78.2304 -94.4796 0.0001 0.0000 0.0010

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