GENERAL INFO

Title: 000274376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H26O
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: -1194.23771742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8822 -0.4781 0.6316 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8640 -164.8564 -165.1511 1.3438 -1.1190 5.6910

JOB |

Energies

Energy Value Units
SCF Done: -1194.23773030 Eh
Zero-point correction 0.456859 Eh
Thermal correction to Energy 0.482357 Eh
Thermal correction to Enthalpy 0.483301 Eh
Thermal correction to Gibbs Free Energy 0.401171 Eh
Sum of electronic and zero-point Energies -1193.780871 Eh
Sum of electronic and thermal Energies -1193.755374 Eh
Sum of electronic and thermal Enthalpies -1193.754429 Eh
Sum of electronic and thermal Free Energies -1193.836559 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9439 -0.2687 0.5653 2.0422

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1415 -162.6539 -167.1674 -0.2272 2.2380 4.9960

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