GENERAL INFO

Title: 000070145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -503.103298032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0791 -0.4258 0.0001 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6883 -69.1405 -82.8369 0.0308 0.0003 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -503.103295637 Eh
Zero-point correction 0.227369 Eh
Thermal correction to Energy 0.239190 Eh
Thermal correction to Enthalpy 0.240135 Eh
Thermal correction to Gibbs Free Energy 0.190221 Eh
Sum of electronic and zero-point Energies -502.875927 Eh
Sum of electronic and thermal Energies -502.864105 Eh
Sum of electronic and thermal Enthalpies -502.863161 Eh
Sum of electronic and thermal Free Energies -502.913075 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0753 0.4352 0.0001 1.1600

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9377 -69.1761 -82.8370 -0.0603 -0.0004 0.0003

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