GENERAL INFO

Title: 000127458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66621
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 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: -763.986309967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9701 -0.4413 0.1848 3.9988

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4739 -101.0365 -104.5668 7.5809 9.2654 -6.5931

JOB |

Energies

Energy Value Units
SCF Done: -763.986323227 Eh
Zero-point correction 0.267848 Eh
Thermal correction to Energy 0.284775 Eh
Thermal correction to Enthalpy 0.285719 Eh
Thermal correction to Gibbs Free Energy 0.222818 Eh
Sum of electronic and zero-point Energies -763.718475 Eh
Sum of electronic and thermal Energies -763.701548 Eh
Sum of electronic and thermal Enthalpies -763.700604 Eh
Sum of electronic and thermal Free Energies -763.763506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9649 -0.0317 0.5168 3.9986

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2827 -108.6971 -96.6730 11.9335 2.8893 -2.9123

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