GENERAL INFO

Title: 000150901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99641
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: -967.369499316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2729 -1.2837 -0.5275 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.4044 -132.4128 -139.6987 1.0749 23.6747 0.4330

JOB |

Energies

Energy Value Units
SCF Done: -967.369480552 Eh
Zero-point correction 0.461887 Eh
Thermal correction to Energy 0.484039 Eh
Thermal correction to Enthalpy 0.484983 Eh
Thermal correction to Gibbs Free Energy 0.412142 Eh
Sum of electronic and zero-point Energies -966.907593 Eh
Sum of electronic and thermal Energies -966.885442 Eh
Sum of electronic and thermal Enthalpies -966.884497 Eh
Sum of electronic and thermal Free Energies -966.957338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2719 -1.2901 -0.5143 1.8832

Quadrupole moment

XX YY ZZ XY XZ YZ
-190.2559 -132.5021 -139.9705 0.8754 23.9668 0.4753

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