GENERAL INFO

Title: 000066442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 28 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: -1193.57014181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5767 -1.2397 -1.9042 2.7657

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.5090 -171.0824 -155.3248 -14.8247 5.2922 1.1293

JOB |

Energies

Energy Value Units
SCF Done: -1193.56995057 Eh
Zero-point correction 0.468681 Eh
Thermal correction to Energy 0.493194 Eh
Thermal correction to Enthalpy 0.494138 Eh
Thermal correction to Gibbs Free Energy 0.412629 Eh
Sum of electronic and zero-point Energies -1193.101269 Eh
Sum of electronic and thermal Energies -1193.076757 Eh
Sum of electronic and thermal Enthalpies -1193.075813 Eh
Sum of electronic and thermal Free Energies -1193.157321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5456 -1.6027 -1.6421 2.7666

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7036 -156.0089 -169.4010 -9.0026 13.0741 4.3553

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