GENERAL INFO

Title: 000264266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163335
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24O2
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: -1192.12355273 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1611 2.6859 -1.3544 3.0123

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.5836 -154.4663 -167.5045 -3.5590 3.1645 2.0018

JOB |

Energies

Energy Value Units
SCF Done: -1192.12356213 Eh
Zero-point correction 0.427028 Eh
Thermal correction to Energy 0.451863 Eh
Thermal correction to Enthalpy 0.452807 Eh
Thermal correction to Gibbs Free Energy 0.373260 Eh
Sum of electronic and zero-point Energies -1191.696534 Eh
Sum of electronic and thermal Energies -1191.671699 Eh
Sum of electronic and thermal Enthalpies -1191.670755 Eh
Sum of electronic and thermal Free Energies -1191.750302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0533 -1.8522 1.1928 3.0116

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2503 -158.6622 -167.7968 -0.3345 1.3307 3.5026

Report data Creative Commons License
This HTML file Creative Commons License