GENERAL INFO

Title: 000141871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73030
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: -620.725930205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8585 -0.0017 -1.0856 1.3840

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7018 -98.6175 -96.5356 -0.0135 0.8802 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -620.725892871 Eh
Zero-point correction 0.304371 Eh
Thermal correction to Energy 0.321210 Eh
Thermal correction to Enthalpy 0.322154 Eh
Thermal correction to Gibbs Free Energy 0.262308 Eh
Sum of electronic and zero-point Energies -620.421522 Eh
Sum of electronic and thermal Energies -620.404683 Eh
Sum of electronic and thermal Enthalpies -620.403739 Eh
Sum of electronic and thermal Free Energies -620.463584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8001 -0.0004 1.1302 1.3847

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6857 -98.6171 -96.7848 -0.0026 -0.6715 -0.0009

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