GENERAL INFO

Title: 000020009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15155
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: -479.074630445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6130 0.8986 1.4858 1.8414

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1808 -66.1655 -60.5687 2.7100 -2.7018 0.2620

JOB |

Energies

Energy Value Units
SCF Done: -479.074640330 Eh
Zero-point correction 0.192805 Eh
Thermal correction to Energy 0.204445 Eh
Thermal correction to Enthalpy 0.205389 Eh
Thermal correction to Gibbs Free Energy 0.153581 Eh
Sum of electronic and zero-point Energies -478.881835 Eh
Sum of electronic and thermal Energies -478.870195 Eh
Sum of electronic and thermal Enthalpies -478.869251 Eh
Sum of electronic and thermal Free Energies -478.921060 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6268 -1.2601 1.1873 1.8413

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2151 -65.5580 -61.0544 1.5781 3.3567 -1.8211

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