GENERAL INFO

Title: 000280487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H22O
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: -1191.89756692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3581 -3.1111 2.2204 4.0563

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7128 -163.9177 -168.7692 -3.6765 0.1638 7.7859

JOB |

Energies

Energy Value Units
SCF Done: -1191.89754002 Eh
Zero-point correction 0.414269 Eh
Thermal correction to Energy 0.438477 Eh
Thermal correction to Enthalpy 0.439421 Eh
Thermal correction to Gibbs Free Energy 0.357024 Eh
Sum of electronic and zero-point Energies -1191.483271 Eh
Sum of electronic and thermal Energies -1191.459063 Eh
Sum of electronic and thermal Enthalpies -1191.458119 Eh
Sum of electronic and thermal Free Energies -1191.540516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9829 2.8302 2.7342 4.0561

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.3149 -162.3142 -170.8206 -2.8174 0.7743 -7.1019

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