GENERAL INFO

Title: 000195579
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1195.97317838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1874 3.8672 -1.6474 4.3680

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6441 -183.0833 -172.7336 1.4668 11.9553 -3.2136

JOB |

Energies

Energy Value Units
SCF Done: -1195.97313477 Eh
Zero-point correction 0.507283 Eh
Thermal correction to Energy 0.536164 Eh
Thermal correction to Enthalpy 0.537108 Eh
Thermal correction to Gibbs Free Energy 0.441438 Eh
Sum of electronic and zero-point Energies -1195.465852 Eh
Sum of electronic and thermal Energies -1195.436971 Eh
Sum of electronic and thermal Enthalpies -1195.436027 Eh
Sum of electronic and thermal Free Energies -1195.531696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2778 3.9130 1.4618 4.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1654 -184.4980 -173.6437 0.7064 11.4137 3.8406

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