GENERAL INFO

Title: 000180210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 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: -1268.39875963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2703 2.7524 -1.9550 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8122 -165.7088 -165.0091 18.4188 -1.0295 -4.0826

JOB |

Energies

Energy Value Units
SCF Done: -1268.39877946 Eh
Zero-point correction 0.447565 Eh
Thermal correction to Energy 0.477084 Eh
Thermal correction to Enthalpy 0.478028 Eh
Thermal correction to Gibbs Free Energy 0.382852 Eh
Sum of electronic and zero-point Energies -1267.951215 Eh
Sum of electronic and thermal Energies -1267.921696 Eh
Sum of electronic and thermal Enthalpies -1267.920752 Eh
Sum of electronic and thermal Free Energies -1268.015928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1782 -3.0412 1.4797 3.3868

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5936 -170.4968 -166.0878 -14.9290 -0.0425 -5.7105

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