GENERAL INFO

Title: 000102047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1192.60271822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0505 -2.3081 -0.2538 3.8338

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.6436 -149.2436 -152.0793 17.5674 10.4939 -1.3145

JOB |

Energies

Energy Value Units
SCF Done: -1192.60270582 Eh
Zero-point correction 0.455742 Eh
Thermal correction to Energy 0.483542 Eh
Thermal correction to Enthalpy 0.484486 Eh
Thermal correction to Gibbs Free Energy 0.391416 Eh
Sum of electronic and zero-point Energies -1192.146964 Eh
Sum of electronic and thermal Energies -1192.119164 Eh
Sum of electronic and thermal Enthalpies -1192.118220 Eh
Sum of electronic and thermal Free Energies -1192.211290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4746 -1.6189 0.0157 3.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5009 -142.5440 -151.9863 13.4057 8.4811 -0.2713

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