GENERAL INFO

Title: 000264446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163020
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: -1191.92667800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1578 0.5878 3.1063 3.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5801 -158.8422 -178.5676 -3.6663 -2.3119 5.1255

JOB |

Energies

Energy Value Units
SCF Done: -1191.92680859 Eh
Zero-point correction 0.414192 Eh
Thermal correction to Energy 0.438444 Eh
Thermal correction to Enthalpy 0.439388 Eh
Thermal correction to Gibbs Free Energy 0.358118 Eh
Sum of electronic and zero-point Energies -1191.512617 Eh
Sum of electronic and thermal Energies -1191.488365 Eh
Sum of electronic and thermal Enthalpies -1191.487420 Eh
Sum of electronic and thermal Free Energies -1191.568690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1468 1.2653 2.8977 3.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4127 -157.7896 -179.7516 -3.8953 -1.6198 0.3391

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