GENERAL INFO

Title: 000282425
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191302
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H24O
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: -1117.01594384 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0221 -0.4576 1.1920 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4682 -164.4888 -154.4445 -14.1442 5.0007 6.0911

JOB |

Energies

Energy Value Units
SCF Done: -1117.01599497 Eh
Zero-point correction 0.426248 Eh
Thermal correction to Energy 0.449378 Eh
Thermal correction to Enthalpy 0.450322 Eh
Thermal correction to Gibbs Free Energy 0.372682 Eh
Sum of electronic and zero-point Energies -1116.589747 Eh
Sum of electronic and thermal Energies -1116.566617 Eh
Sum of electronic and thermal Enthalpies -1116.565673 Eh
Sum of electronic and thermal Free Energies -1116.643313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0204 -0.4240 -1.2066 2.3912

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.1479 -164.1232 -155.0698 13.4866 5.6615 -6.4688

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