GENERAL INFO

Title: 000034570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -839.965322785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1339 -0.1205 -0.8402 2.2965

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7170 -99.0594 -117.2525 4.2577 0.2579 -5.0336

JOB |

Energies

Energy Value Units
SCF Done: -839.965306096 Eh
Zero-point correction 0.275419 Eh
Thermal correction to Energy 0.293987 Eh
Thermal correction to Enthalpy 0.294931 Eh
Thermal correction to Gibbs Free Energy 0.226841 Eh
Sum of electronic and zero-point Energies -839.689887 Eh
Sum of electronic and thermal Energies -839.671319 Eh
Sum of electronic and thermal Enthalpies -839.670375 Eh
Sum of electronic and thermal Free Energies -839.738465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1526 0.2453 -0.7622 2.2967

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5337 -100.0500 -116.4043 4.2253 1.1790 6.9113

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