GENERAL INFO

Title: 000179114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110314
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: -402.752000630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6200 0.3942 -0.8036 1.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6699 -49.9937 -59.1409 -0.0116 -6.4656 1.0861

JOB |

Energies

Energy Value Units
SCF Done: -402.752010741 Eh
Zero-point correction 0.168570 Eh
Thermal correction to Energy 0.178063 Eh
Thermal correction to Enthalpy 0.179007 Eh
Thermal correction to Gibbs Free Energy 0.132966 Eh
Sum of electronic and zero-point Energies -402.583441 Eh
Sum of electronic and thermal Energies -402.573948 Eh
Sum of electronic and thermal Enthalpies -402.573003 Eh
Sum of electronic and thermal Free Energies -402.619045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6244 0.3462 0.8221 1.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8286 -49.8826 -59.3329 0.4416 -6.2312 -0.5552

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