GENERAL INFO

Title: 000143952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77554
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: -479.112727671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7534 -5.8848 -0.2416 6.1452

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8644 -71.9464 -58.8544 -6.0449 2.8408 1.4781

JOB |

Energies

Energy Value Units
SCF Done: -479.112716083 Eh
Zero-point correction 0.195599 Eh
Thermal correction to Energy 0.206412 Eh
Thermal correction to Enthalpy 0.207356 Eh
Thermal correction to Gibbs Free Energy 0.158475 Eh
Sum of electronic and zero-point Energies -478.917117 Eh
Sum of electronic and thermal Energies -478.906305 Eh
Sum of electronic and thermal Enthalpies -478.905360 Eh
Sum of electronic and thermal Free Energies -478.954241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6922 -5.8951 0.3860 6.1453

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0041 -72.6928 -58.7800 6.4136 2.6546 -1.0232

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