GENERAL INFO

Title: 000157851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94832
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: -403.914400928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3662 3.3797 -2.5918 4.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7695 -58.6419 -54.7559 9.3570 -0.2720 1.0111

JOB |

Energies

Energy Value Units
SCF Done: -403.914420511 Eh
Zero-point correction 0.186817 Eh
Thermal correction to Energy 0.198296 Eh
Thermal correction to Enthalpy 0.199240 Eh
Thermal correction to Gibbs Free Energy 0.149489 Eh
Sum of electronic and zero-point Energies -403.727604 Eh
Sum of electronic and thermal Energies -403.716124 Eh
Sum of electronic and thermal Enthalpies -403.715180 Eh
Sum of electronic and thermal Free Energies -403.764931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9532 -3.9245 -2.7260 4.8725

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8294 -65.6216 -55.0947 8.3802 0.4039 -2.1868

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