GENERAL INFO

Title: 000018796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13295
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: -800.824293272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8840 -2.1920 -1.0772 3.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5309 -106.5317 -102.8046 9.4814 1.6033 -4.2561

JOB |

Energies

Energy Value Units
SCF Done: -800.824251856 Eh
Zero-point correction 0.251495 Eh
Thermal correction to Energy 0.266816 Eh
Thermal correction to Enthalpy 0.267760 Eh
Thermal correction to Gibbs Free Energy 0.206843 Eh
Sum of electronic and zero-point Energies -800.572757 Eh
Sum of electronic and thermal Energies -800.557436 Eh
Sum of electronic and thermal Enthalpies -800.556491 Eh
Sum of electronic and thermal Free Energies -800.617409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8315 -2.4939 0.2166 3.7794

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7420 -108.6873 -101.1059 -8.9878 0.3659 2.0080

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