GENERAL INFO

Title: 000057805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 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: -767.268489990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1835 2.1392 0.1659 4.7017

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4159 -110.8722 -108.1470 8.0031 -2.7826 0.3644

JOB |

Energies

Energy Value Units
SCF Done: -767.268500210 Eh
Zero-point correction 0.321747 Eh
Thermal correction to Energy 0.338325 Eh
Thermal correction to Enthalpy 0.339269 Eh
Thermal correction to Gibbs Free Energy 0.276806 Eh
Sum of electronic and zero-point Energies -766.946753 Eh
Sum of electronic and thermal Energies -766.930175 Eh
Sum of electronic and thermal Enthalpies -766.929231 Eh
Sum of electronic and thermal Free Energies -766.991694 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1289 2.2485 -0.0600 4.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9413 -111.2571 -108.2170 -8.2508 -3.0663 -0.6236

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