GENERAL INFO

Title: 000057507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35875
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: -402.744707595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0988 -0.2375 0.5978 0.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4475 -50.3389 -58.1754 0.8650 -3.5750 0.1664

JOB |

Energies

Energy Value Units
SCF Done: -402.744707467 Eh
Zero-point correction 0.167992 Eh
Thermal correction to Energy 0.177407 Eh
Thermal correction to Enthalpy 0.178352 Eh
Thermal correction to Gibbs Free Energy 0.132359 Eh
Sum of electronic and zero-point Energies -402.576716 Eh
Sum of electronic and thermal Energies -402.567300 Eh
Sum of electronic and thermal Enthalpies -402.566356 Eh
Sum of electronic and thermal Free Energies -402.612349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0993 0.2340 0.5991 0.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4223 -50.3402 -58.1844 0.7888 3.4992 -0.1286

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