GENERAL INFO

Title: 000280083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C27H20O2
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: -1189.75784098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6315 0.3056 -0.5550 1.7502

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6496 -144.8431 -162.6030 -6.4688 -1.8944 4.7923

JOB |

Energies

Energy Value Units
SCF Done: -1189.75779839 Eh
Zero-point correction 0.384180 Eh
Thermal correction to Energy 0.407889 Eh
Thermal correction to Enthalpy 0.408833 Eh
Thermal correction to Gibbs Free Energy 0.329349 Eh
Sum of electronic and zero-point Energies -1189.373618 Eh
Sum of electronic and thermal Energies -1189.349909 Eh
Sum of electronic and thermal Enthalpies -1189.348965 Eh
Sum of electronic and thermal Free Energies -1189.428450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6153 -0.4509 -0.4997 1.7499

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1263 -146.0351 -162.7699 -7.4947 2.0788 -4.3439

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