GENERAL INFO

Title: 000013610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9902
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -402.765248348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8283 1.7873 -1.3315 3.6010

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3277 -61.5206 -51.2393 5.3438 -3.2546 -2.8268

JOB |

Energies

Energy Value Units
SCF Done: -402.765132688 Eh
Zero-point correction 0.168708 Eh
Thermal correction to Energy 0.177509 Eh
Thermal correction to Enthalpy 0.178454 Eh
Thermal correction to Gibbs Free Energy 0.135702 Eh
Sum of electronic and zero-point Energies -402.596425 Eh
Sum of electronic and thermal Energies -402.587623 Eh
Sum of electronic and thermal Enthalpies -402.586679 Eh
Sum of electronic and thermal Free Energies -402.629431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5708 -1.9296 1.6224 3.6007

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4307 -63.3538 -51.0216 -4.5345 4.3950 -0.7367

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