GENERAL INFO

Title: 000177318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1158.10692766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7940 0.7723 -3.3283 4.4137

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.4419 -164.6070 -157.8987 -2.5204 6.1981 -5.4462

JOB |

Energies

Energy Value Units
SCF Done: -1158.10698821 Eh
Zero-point correction 0.521339 Eh
Thermal correction to Energy 0.546982 Eh
Thermal correction to Enthalpy 0.547927 Eh
Thermal correction to Gibbs Free Energy 0.467380 Eh
Sum of electronic and zero-point Energies -1157.585649 Eh
Sum of electronic and thermal Energies -1157.560006 Eh
Sum of electronic and thermal Enthalpies -1157.559062 Eh
Sum of electronic and thermal Free Energies -1157.639609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8483 -1.0486 -3.2036 4.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5155 -163.7547 -158.7733 -2.9254 -5.9791 5.8487

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