GENERAL INFO

Title: 000141869
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -620.682006892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2022 -91.9195 -100.1755 -0.0008 -2.7213 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -620.682015216 Eh
Zero-point correction 0.302201 Eh
Thermal correction to Energy 0.319763 Eh
Thermal correction to Enthalpy 0.320707 Eh
Thermal correction to Gibbs Free Energy 0.259304 Eh
Sum of electronic and zero-point Energies -620.379814 Eh
Sum of electronic and thermal Energies -620.362252 Eh
Sum of electronic and thermal Enthalpies -620.361308 Eh
Sum of electronic and thermal Free Energies -620.422712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0914 -91.9199 -100.2860 0.0001 -2.6159 0.0000

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