GENERAL INFO

Title: 000121015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92707
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: -479.119441260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0318 2.0196 -0.2774 4.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9907 -63.4062 -62.3609 -0.4547 -0.4275 0.3770

JOB |

Energies

Energy Value Units
SCF Done: -479.119434456 Eh
Zero-point correction 0.192674 Eh
Thermal correction to Energy 0.205231 Eh
Thermal correction to Enthalpy 0.206176 Eh
Thermal correction to Gibbs Free Energy 0.152655 Eh
Sum of electronic and zero-point Energies -478.926760 Eh
Sum of electronic and thermal Energies -478.914203 Eh
Sum of electronic and thermal Enthalpies -478.913259 Eh
Sum of electronic and thermal Free Energies -478.966780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0162 2.0627 0.1623 4.5178

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0042 -63.6587 -62.3341 0.4464 -0.2947 -0.3098

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