GENERAL INFO

Title: 000081186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20
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: -544.732057602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7149 -0.0003 -0.0001 0.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8611 -82.2416 -90.0974 0.0000 -0.0004 -0.2396

JOB |

Energies

Energy Value Units
SCF Done: -544.732057688 Eh
Zero-point correction 0.299495 Eh
Thermal correction to Energy 0.313440 Eh
Thermal correction to Enthalpy 0.314384 Eh
Thermal correction to Gibbs Free Energy 0.260386 Eh
Sum of electronic and zero-point Energies -544.432562 Eh
Sum of electronic and thermal Energies -544.418618 Eh
Sum of electronic and thermal Enthalpies -544.417674 Eh
Sum of electronic and thermal Free Energies -544.471672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.7149 0.0000 0.7149

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2414 -83.0157 -90.0975 0.0002 -0.2371 0.0001

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