GENERAL INFO

Title: 000162639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -964.903968768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7018 -0.3681 0.7157 1.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1183 -128.4250 -139.3492 -15.1075 8.6878 2.8180

JOB |

Energies

Energy Value Units
SCF Done: -964.903969273 Eh
Zero-point correction 0.415406 Eh
Thermal correction to Energy 0.437047 Eh
Thermal correction to Enthalpy 0.437991 Eh
Thermal correction to Gibbs Free Energy 0.366612 Eh
Sum of electronic and zero-point Energies -964.488563 Eh
Sum of electronic and thermal Energies -964.466923 Eh
Sum of electronic and thermal Enthalpies -964.465978 Eh
Sum of electronic and thermal Free Energies -964.537357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6965 0.4149 0.7025 1.8825

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6539 -129.1087 -139.1629 -15.5250 -8.2636 -3.1906

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