GENERAL INFO

Title: 000272605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H28O
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: -1233.49882624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3859 1.2178 -0.4444 1.8977

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5202 -175.4688 -176.9456 0.7858 1.2015 -1.8539

JOB |

Energies

Energy Value Units
SCF Done: -1233.49876063 Eh
Zero-point correction 0.485153 Eh
Thermal correction to Energy 0.512365 Eh
Thermal correction to Enthalpy 0.513309 Eh
Thermal correction to Gibbs Free Energy 0.423628 Eh
Sum of electronic and zero-point Energies -1233.013608 Eh
Sum of electronic and thermal Energies -1232.986396 Eh
Sum of electronic and thermal Enthalpies -1232.985452 Eh
Sum of electronic and thermal Free Energies -1233.075133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4445 1.1818 -0.3420 1.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5891 -175.1317 -177.2206 0.9724 1.2085 -1.7003

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