GENERAL INFO

Title: 000151943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99101
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: -967.301763819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7021 1.1428 -1.3192 1.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3588 -136.8985 -135.1580 -4.4471 -0.6576 -3.6796

JOB |

Energies

Energy Value Units
SCF Done: -967.301760948 Eh
Zero-point correction 0.453671 Eh
Thermal correction to Energy 0.480092 Eh
Thermal correction to Enthalpy 0.481036 Eh
Thermal correction to Gibbs Free Energy 0.390850 Eh
Sum of electronic and zero-point Energies -966.848090 Eh
Sum of electronic and thermal Energies -966.821669 Eh
Sum of electronic and thermal Enthalpies -966.820725 Eh
Sum of electronic and thermal Free Energies -966.910911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7158 -1.1481 -1.3071 1.8812

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5775 -136.7281 -135.2017 -4.4905 0.6894 3.6686

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