GENERAL INFO

Title: 000164456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 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: -1192.39012820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4502 1.1368 0.8099 4.6640

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3390 -146.0293 -170.2634 -20.4086 1.6506 -0.9380

JOB |

Energies

Energy Value Units
SCF Done: -1192.39013320 Eh
Zero-point correction 0.445489 Eh
Thermal correction to Energy 0.470165 Eh
Thermal correction to Enthalpy 0.471109 Eh
Thermal correction to Gibbs Free Energy 0.391015 Eh
Sum of electronic and zero-point Energies -1191.944644 Eh
Sum of electronic and thermal Energies -1191.919968 Eh
Sum of electronic and thermal Enthalpies -1191.919024 Eh
Sum of electronic and thermal Free Energies -1191.999118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4544 1.1190 -0.8114 4.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5558 -146.0570 -170.2685 20.5602 1.7501 0.8507

Report data Creative Commons License
This HTML file Creative Commons License