GENERAL INFO

Title: 000121407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92504
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: -763.941842918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5051 -5.4063 -0.1371 6.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7502 -110.6120 -98.7554 -3.9693 -0.7068 -2.6202

JOB |

Energies

Energy Value Units
SCF Done: -763.941854750 Eh
Zero-point correction 0.267717 Eh
Thermal correction to Energy 0.284213 Eh
Thermal correction to Enthalpy 0.285157 Eh
Thermal correction to Gibbs Free Energy 0.220984 Eh
Sum of electronic and zero-point Energies -763.674138 Eh
Sum of electronic and thermal Energies -763.657642 Eh
Sum of electronic and thermal Enthalpies -763.656697 Eh
Sum of electronic and thermal Free Energies -763.720871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7049 -5.2722 0.1142 6.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5953 -111.8026 -98.6471 -1.6100 0.1764 -2.5067

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