GENERAL INFO

Title: 000017594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 2 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: -800.821237771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0156 -0.7400 0.9417 1.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1251 -106.1648 -103.7727 -27.9947 7.2048 3.7275

JOB |

Energies

Energy Value Units
SCF Done: -800.821260746 Eh
Zero-point correction 0.251117 Eh
Thermal correction to Energy 0.267888 Eh
Thermal correction to Enthalpy 0.268832 Eh
Thermal correction to Gibbs Free Energy 0.204808 Eh
Sum of electronic and zero-point Energies -800.570144 Eh
Sum of electronic and thermal Energies -800.553373 Eh
Sum of electronic and thermal Enthalpies -800.552429 Eh
Sum of electronic and thermal Free Energies -800.616453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9974 0.7429 0.9590 1.5704

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9669 -106.8610 -104.1126 -26.9195 -7.3071 -4.0228

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