GENERAL INFO

Title: 000114008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -763.136642499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9230 4.2043 -1.7753 5.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.1280 -67.0988 -101.8448 -0.7533 6.0170 5.1902

JOB |

Energies

Energy Value Units
SCF Done: -763.136657048 Eh
Zero-point correction 0.258898 Eh
Thermal correction to Energy 0.275072 Eh
Thermal correction to Enthalpy 0.276017 Eh
Thermal correction to Gibbs Free Energy 0.214078 Eh
Sum of electronic and zero-point Energies -762.877759 Eh
Sum of electronic and thermal Energies -762.861585 Eh
Sum of electronic and thermal Enthalpies -762.860641 Eh
Sum of electronic and thermal Free Energies -762.922579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8625 -3.7133 1.8955 5.6834

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.0715 -67.7526 -101.6372 0.8261 -6.4358 4.9941

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