GENERAL INFO

Title: 000041890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27145
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: -726.869407076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2675 4.4771 1.2412 4.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4468 -94.9457 -101.0679 13.6214 2.8909 3.5149

JOB |

Energies

Energy Value Units
SCF Done: -726.869404085 Eh
Zero-point correction 0.269086 Eh
Thermal correction to Energy 0.285709 Eh
Thermal correction to Enthalpy 0.286653 Eh
Thermal correction to Gibbs Free Energy 0.225197 Eh
Sum of electronic and zero-point Energies -726.600318 Eh
Sum of electronic and thermal Energies -726.583695 Eh
Sum of electronic and thermal Enthalpies -726.582751 Eh
Sum of electronic and thermal Free Energies -726.644207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2542 4.6348 0.3664 4.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1002 -93.3990 -102.8572 -13.3629 -1.4541 -2.2544

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