GENERAL INFO

Title: 000199290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118901
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: -840.076794286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5393 0.2965 0.9021 2.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1436 -100.7361 -115.6317 3.0688 2.8678 3.2381

JOB |

Energies

Energy Value Units
SCF Done: -840.076761462 Eh
Zero-point correction 0.280140 Eh
Thermal correction to Energy 0.297694 Eh
Thermal correction to Enthalpy 0.298638 Eh
Thermal correction to Gibbs Free Energy 0.233620 Eh
Sum of electronic and zero-point Energies -839.796622 Eh
Sum of electronic and thermal Energies -839.779068 Eh
Sum of electronic and thermal Enthalpies -839.778124 Eh
Sum of electronic and thermal Free Energies -839.843142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5341 0.4258 0.8636 2.7108

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7452 -100.1936 -116.2340 3.2987 2.2854 1.5066

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