GENERAL INFO

Title: 000026313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 1 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: -517.224486593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8971 -0.4894 0.2157 1.9710

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8149 -78.6542 -63.8871 -9.6507 -0.5303 -2.1198

JOB |

Energies

Energy Value Units
SCF Done: -517.224475994 Eh
Zero-point correction 0.199691 Eh
Thermal correction to Energy 0.210973 Eh
Thermal correction to Enthalpy 0.211917 Eh
Thermal correction to Gibbs Free Energy 0.162520 Eh
Sum of electronic and zero-point Energies -517.024785 Eh
Sum of electronic and thermal Energies -517.013503 Eh
Sum of electronic and thermal Enthalpies -517.012559 Eh
Sum of electronic and thermal Free Energies -517.061956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9278 -0.3678 0.1825 1.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0363 -79.8410 -63.6653 -8.9033 0.6303 0.2025

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