GENERAL INFO

Title: 000002978
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 2
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: -967.376885059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1425 -0.6033 -0.8057 1.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3540 -131.3175 -141.0744 7.3156 0.9946 0.5048

JOB |

Energies

Energy Value Units
SCF Done: -967.376882063 Eh
Zero-point correction 0.458342 Eh
Thermal correction to Energy 0.482614 Eh
Thermal correction to Enthalpy 0.483558 Eh
Thermal correction to Gibbs Free Energy 0.404178 Eh
Sum of electronic and zero-point Energies -966.918540 Eh
Sum of electronic and thermal Energies -966.894268 Eh
Sum of electronic and thermal Enthalpies -966.893324 Eh
Sum of electronic and thermal Free Energies -966.972704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1458 -0.6119 0.7986 1.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3406 -131.3046 -141.1051 -7.2803 0.8205 -0.3911

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