GENERAL INFO

Title: 000150838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 O 4
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: -1117.66440516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4171 0.9929 -2.5873 2.8025

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.5086 -134.0286 -153.4905 -9.0426 21.8429 -1.8002

JOB |

Energies

Energy Value Units
SCF Done: -1117.66441947 Eh
Zero-point correction 0.469731 Eh
Thermal correction to Energy 0.494026 Eh
Thermal correction to Enthalpy 0.494970 Eh
Thermal correction to Gibbs Free Energy 0.418133 Eh
Sum of electronic and zero-point Energies -1117.194689 Eh
Sum of electronic and thermal Energies -1117.170393 Eh
Sum of electronic and thermal Enthalpies -1117.169449 Eh
Sum of electronic and thermal Free Energies -1117.246286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4244 1.0018 2.5827 2.8026

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.3143 -134.1477 -153.4775 9.7171 21.9942 1.5593

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