GENERAL INFO

Title: 000022445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -479.035165204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8980 4.7493 0.6921 5.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0507 -62.4904 -61.2586 -8.2226 -1.3379 -1.5771

JOB |

Energies

Energy Value Units
SCF Done: -479.035182690 Eh
Zero-point correction 0.191950 Eh
Thermal correction to Energy 0.203952 Eh
Thermal correction to Enthalpy 0.204897 Eh
Thermal correction to Gibbs Free Energy 0.152640 Eh
Sum of electronic and zero-point Energies -478.843233 Eh
Sum of electronic and thermal Energies -478.831230 Eh
Sum of electronic and thermal Enthalpies -478.830286 Eh
Sum of electronic and thermal Free Energies -478.882542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6103 4.8849 0.4278 5.1612

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3929 -63.9594 -60.9748 -8.9918 -0.7106 -0.6375

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