GENERAL INFO

Title: 000149451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 3
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: -1035.34583776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4952 1.6801 -1.1977 2.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9582 -120.5297 -152.4635 -0.7306 -1.0771 0.5478

JOB |

Energies

Energy Value Units
SCF Done: -1035.34583582 Eh
Zero-point correction 0.330230 Eh
Thermal correction to Energy 0.350829 Eh
Thermal correction to Enthalpy 0.351773 Eh
Thermal correction to Gibbs Free Energy 0.281125 Eh
Sum of electronic and zero-point Energies -1035.015606 Eh
Sum of electronic and thermal Energies -1034.995007 Eh
Sum of electronic and thermal Enthalpies -1034.994063 Eh
Sum of electronic and thermal Free Energies -1035.064710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5213 1.7009 -1.1564 2.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9129 -120.7569 -152.4076 -0.9603 -0.7490 1.3140

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