GENERAL INFO

Title: 000003267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2095
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 32 O 3
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: -1119.85957145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4791 2.4017 0.3483 2.4737

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1731 -146.8257 -157.6106 -2.5009 -7.1938 -0.8954

JOB |

Energies

Energy Value Units
SCF Done: -1119.85960974 Eh
Zero-point correction 0.500958 Eh
Thermal correction to Energy 0.526342 Eh
Thermal correction to Enthalpy 0.527286 Eh
Thermal correction to Gibbs Free Energy 0.445114 Eh
Sum of electronic and zero-point Energies -1119.358651 Eh
Sum of electronic and thermal Energies -1119.333268 Eh
Sum of electronic and thermal Enthalpies -1119.332324 Eh
Sum of electronic and thermal Free Energies -1119.414495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3607 2.4133 -0.4078 2.4739

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8516 -147.1192 -157.6254 3.3118 -7.1351 1.0415

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