GENERAL INFO

Title: 000144118
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77450
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24
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: -775.414574463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.4572 0.0002 0.4572

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8407 -131.9654 -110.7747 -0.0087 0.0079 0.0207

JOB |

Energies

Energy Value Units
SCF Done: -775.414587565 Eh
Zero-point correction 0.378612 Eh
Thermal correction to Energy 0.397331 Eh
Thermal correction to Enthalpy 0.398275 Eh
Thermal correction to Gibbs Free Energy 0.334325 Eh
Sum of electronic and zero-point Energies -775.035976 Eh
Sum of electronic and thermal Energies -775.017256 Eh
Sum of electronic and thermal Enthalpies -775.016312 Eh
Sum of electronic and thermal Free Energies -775.080263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0003 -0.4570 0.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8405 -110.7752 -132.0015 -0.0223 -0.0017 -0.0010

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