GENERAL INFO

Title: 000083873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 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: -1120.04143019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8067 -0.1939 -3.9707 4.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5478 -142.6267 -154.1653 0.4684 6.1384 13.4641

JOB |

Energies

Energy Value Units
SCF Done: -1120.04129502 Eh
Zero-point correction 0.511350 Eh
Thermal correction to Energy 0.537999 Eh
Thermal correction to Enthalpy 0.538943 Eh
Thermal correction to Gibbs Free Energy 0.452842 Eh
Sum of electronic and zero-point Energies -1119.529945 Eh
Sum of electronic and thermal Energies -1119.503296 Eh
Sum of electronic and thermal Enthalpies -1119.502352 Eh
Sum of electronic and thermal Free Energies -1119.588453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7798 -2.3291 3.2283 4.0564

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5174 -161.1183 -135.6830 4.4880 -2.1410 8.0834

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