GENERAL INFO

Title: 000154423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 13 N 1 O 2
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: -973.819520955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1348 2.9184 -0.0590 8.6426

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7467 -116.0422 -136.3361 10.3787 -1.1594 0.7360

JOB |

Energies

Energy Value Units
SCF Done: -973.819517979 Eh
Zero-point correction 0.273437 Eh
Thermal correction to Energy 0.289019 Eh
Thermal correction to Enthalpy 0.289964 Eh
Thermal correction to Gibbs Free Energy 0.230998 Eh
Sum of electronic and zero-point Energies -973.546081 Eh
Sum of electronic and thermal Energies -973.530499 Eh
Sum of electronic and thermal Enthalpies -973.529554 Eh
Sum of electronic and thermal Free Energies -973.588520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1773 2.7963 -0.0717 8.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7815 -115.7145 -136.3423 9.8235 -1.2001 0.5223

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