GENERAL INFO

Title: 000021344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 2 O 1
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: -726.857635114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1851 -4.0294 -1.3478 4.7778

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3762 -87.5928 -102.7950 -7.7605 -0.9685 -0.5064

JOB |

Energies

Energy Value Units
SCF Done: -726.857586204 Eh
Zero-point correction 0.274096 Eh
Thermal correction to Energy 0.288267 Eh
Thermal correction to Enthalpy 0.289211 Eh
Thermal correction to Gibbs Free Energy 0.232105 Eh
Sum of electronic and zero-point Energies -726.583491 Eh
Sum of electronic and thermal Energies -726.569319 Eh
Sum of electronic and thermal Enthalpies -726.568375 Eh
Sum of electronic and thermal Free Energies -726.625481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1586 4.2205 0.5985 4.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8446 -88.2001 -102.1026 8.4834 -0.3482 -3.4551

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