GENERAL INFO

Title: 000134440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -994.910190476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0293 -1.8929 0.0016 2.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3881 -122.6246 -136.7484 4.1596 -0.0125 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -994.910183342 Eh
Zero-point correction 0.280931 Eh
Thermal correction to Energy 0.299618 Eh
Thermal correction to Enthalpy 0.300563 Eh
Thermal correction to Gibbs Free Energy 0.233266 Eh
Sum of electronic and zero-point Energies -994.629252 Eh
Sum of electronic and thermal Energies -994.610565 Eh
Sum of electronic and thermal Enthalpies -994.609621 Eh
Sum of electronic and thermal Free Energies -994.676917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0823 -1.8634 0.0011 2.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3639 -123.0358 -136.7489 3.1656 -0.0024 -0.0060

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