GENERAL INFO

Title: 000056321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -765.149989717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1968 -4.3822 4.9359 7.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1718 -102.2369 -105.6367 0.0721 6.0520 5.1601

JOB |

Energies

Energy Value Units
SCF Done: -765.150022841 Eh
Zero-point correction 0.287545 Eh
Thermal correction to Energy 0.305327 Eh
Thermal correction to Enthalpy 0.306271 Eh
Thermal correction to Gibbs Free Energy 0.240268 Eh
Sum of electronic and zero-point Energies -764.862478 Eh
Sum of electronic and thermal Energies -764.844696 Eh
Sum of electronic and thermal Enthalpies -764.843752 Eh
Sum of electronic and thermal Free Energies -764.909754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1272 -4.6232 4.7719 7.8217

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2957 -102.6153 -105.4524 0.1173 5.4478 5.3138

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