GENERAL INFO

Title: 000134742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70343
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 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: -952.090675834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6921 2.1000 2.1602 3.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6598 -126.2228 -125.1563 13.5923 -12.2705 8.4298

JOB |

Energies

Energy Value Units
SCF Done: -952.090640457 Eh
Zero-point correction 0.268300 Eh
Thermal correction to Energy 0.286340 Eh
Thermal correction to Enthalpy 0.287284 Eh
Thermal correction to Gibbs Free Energy 0.220400 Eh
Sum of electronic and zero-point Energies -951.822340 Eh
Sum of electronic and thermal Energies -951.804300 Eh
Sum of electronic and thermal Enthalpies -951.803356 Eh
Sum of electronic and thermal Free Energies -951.870241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7751 -2.0517 -2.1400 3.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0070 -126.5581 -125.7834 -13.6307 10.8116 8.9184

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