GENERAL INFO

Title: 000125503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 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: -1195.67971124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4671 1.0648 2.2853 6.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.5592 -205.0879 -172.8746 -24.0787 -15.3639 -1.3552

JOB |

Energies

Energy Value Units
SCF Done: -1195.67974474 Eh
Zero-point correction 0.496329 Eh
Thermal correction to Energy 0.522268 Eh
Thermal correction to Enthalpy 0.523212 Eh
Thermal correction to Gibbs Free Energy 0.439287 Eh
Sum of electronic and zero-point Energies -1195.183416 Eh
Sum of electronic and thermal Energies -1195.157477 Eh
Sum of electronic and thermal Enthalpies -1195.156533 Eh
Sum of electronic and thermal Free Energies -1195.240457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3940 1.3481 2.3092 6.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6871 -207.9336 -173.1202 -23.3185 -15.7446 -2.9373

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