GENERAL INFO

Title: 000270630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172702
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24O
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: -1193.08317527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0015 -3.0775 0.0006 3.0775

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5640 -193.6371 -153.6852 0.0209 2.6020 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -1193.08321338 Eh
Zero-point correction 0.436692 Eh
Thermal correction to Energy 0.461281 Eh
Thermal correction to Enthalpy 0.462226 Eh
Thermal correction to Gibbs Free Energy 0.378370 Eh
Sum of electronic and zero-point Energies -1192.646522 Eh
Sum of electronic and thermal Energies -1192.621932 Eh
Sum of electronic and thermal Enthalpies -1192.620988 Eh
Sum of electronic and thermal Free Energies -1192.704844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.0774 -0.0004 3.0774

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3646 -193.5863 -153.8821 -0.0005 -2.7386 0.0012

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