GENERAL INFO

Title: 000174624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 30 O 2
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: -1119.62817342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4593 1.8802 1.2318 4.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.0194 -158.7803 -164.9162 -13.6383 -10.4667 1.8427

JOB |

Energies

Energy Value Units
SCF Done: -1119.62811026 Eh
Zero-point correction 0.480393 Eh
Thermal correction to Energy 0.507472 Eh
Thermal correction to Enthalpy 0.508416 Eh
Thermal correction to Gibbs Free Energy 0.422968 Eh
Sum of electronic and zero-point Energies -1119.147717 Eh
Sum of electronic and thermal Energies -1119.120639 Eh
Sum of electronic and thermal Enthalpies -1119.119694 Eh
Sum of electronic and thermal Free Energies -1119.205143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5707 1.8937 0.8226 4.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.5999 -156.3158 -165.4379 -15.0148 -7.5414 0.8811

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