GENERAL INFO

Title: 000137496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 1 O 1
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: -404.003156836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9686 2.2406 -1.1911 4.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7175 -50.6050 -55.1712 5.3606 -2.2035 1.9642

JOB |

Energies

Energy Value Units
SCF Done: -404.003149867 Eh
Zero-point correction 0.193069 Eh
Thermal correction to Energy 0.202126 Eh
Thermal correction to Enthalpy 0.203070 Eh
Thermal correction to Gibbs Free Energy 0.159528 Eh
Sum of electronic and zero-point Energies -403.810081 Eh
Sum of electronic and thermal Energies -403.801024 Eh
Sum of electronic and thermal Enthalpies -403.800079 Eh
Sum of electronic and thermal Free Energies -403.843622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8881 2.3475 1.2500 4.7107

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8713 -50.9572 -55.2520 -6.0530 -2.4142 -2.0680

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