GENERAL INFO

Title: 000018544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13457
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: -840.019842788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4918 0.1971 0.7958 0.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3755 -114.4364 -104.8467 -0.0686 -4.8119 5.2064

JOB |

Energies

Energy Value Units
SCF Done: -840.019792909 Eh
Zero-point correction 0.278899 Eh
Thermal correction to Energy 0.296632 Eh
Thermal correction to Enthalpy 0.297576 Eh
Thermal correction to Gibbs Free Energy 0.231708 Eh
Sum of electronic and zero-point Energies -839.740894 Eh
Sum of electronic and thermal Energies -839.723161 Eh
Sum of electronic and thermal Enthalpies -839.722217 Eh
Sum of electronic and thermal Free Energies -839.788085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4801 -0.7246 -0.3980 0.9560

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2516 -104.1909 -115.2735 3.2635 2.8788 4.2715

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