GENERAL INFO

Title: 000132251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -997.262917356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3344 2.4266 -1.1199 2.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7985 -121.9850 -143.1144 -16.0413 5.4628 10.9568

JOB |

Energies

Energy Value Units
SCF Done: -997.262923731 Eh
Zero-point correction 0.325603 Eh
Thermal correction to Energy 0.345082 Eh
Thermal correction to Enthalpy 0.346026 Eh
Thermal correction to Gibbs Free Energy 0.278761 Eh
Sum of electronic and zero-point Energies -996.937321 Eh
Sum of electronic and thermal Energies -996.917842 Eh
Sum of electronic and thermal Enthalpies -996.916898 Eh
Sum of electronic and thermal Free Energies -996.984163 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3832 -2.3781 -1.1639 2.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4772 -121.9961 -143.4954 -15.3011 -5.4190 -10.6212

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