GENERAL INFO

Title: 000001319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -996.140197725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8632 -3.1705 -0.5623 3.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3680 -121.9290 -140.4294 17.9302 -0.9520 6.4279

JOB |

Energies

Energy Value Units
SCF Done: -996.140208395 Eh
Zero-point correction 0.305616 Eh
Thermal correction to Energy 0.323738 Eh
Thermal correction to Enthalpy 0.324682 Eh
Thermal correction to Gibbs Free Energy 0.260833 Eh
Sum of electronic and zero-point Energies -995.834592 Eh
Sum of electronic and thermal Energies -995.816470 Eh
Sum of electronic and thermal Enthalpies -995.815526 Eh
Sum of electronic and thermal Free Energies -995.879375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8377 3.1800 0.5916 3.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4432 -121.7043 -140.3398 -17.3802 0.8575 6.6291

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