GENERAL INFO

Title: 000102409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 34 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: -1121.04171984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9855 0.1618 -3.8333 5.5321

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2439 -150.9913 -163.8852 -9.8935 -7.7395 1.6951

JOB |

Energies

Energy Value Units
SCF Done: -1121.04156684 Eh
Zero-point correction 0.522535 Eh
Thermal correction to Energy 0.547740 Eh
Thermal correction to Enthalpy 0.548684 Eh
Thermal correction to Gibbs Free Energy 0.467682 Eh
Sum of electronic and zero-point Energies -1120.519032 Eh
Sum of electronic and thermal Energies -1120.493827 Eh
Sum of electronic and thermal Enthalpies -1120.492883 Eh
Sum of electronic and thermal Free Energies -1120.573885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0067 0.4383 3.7881 5.5313

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3555 -150.8455 -164.1921 11.1395 6.5028 -0.2144

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