GENERAL INFO

Title: 000229458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13NO2
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: -973.880415592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0705 -2.1318 1.2912 4.7730

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0878 -121.1107 -134.7033 -2.2938 11.0318 0.7638

JOB |

Energies

Energy Value Units
SCF Done: -973.880411873 Eh
Zero-point correction 0.271272 Eh
Thermal correction to Energy 0.288099 Eh
Thermal correction to Enthalpy 0.289043 Eh
Thermal correction to Gibbs Free Energy 0.225821 Eh
Sum of electronic and zero-point Energies -973.609140 Eh
Sum of electronic and thermal Energies -973.592313 Eh
Sum of electronic and thermal Enthalpies -973.591368 Eh
Sum of electronic and thermal Free Energies -973.654591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2778 1.6385 -1.3439 4.7739

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2573 -120.7101 -134.8858 1.7602 -10.8527 -0.6069

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