GENERAL INFO

Title: 000019507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15475
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: -402.763023958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8158 1.3365 0.0021 3.1169

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6815 -54.0969 -50.2449 -3.0635 0.0097 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -402.763032112 Eh
Zero-point correction 0.171728 Eh
Thermal correction to Energy 0.179185 Eh
Thermal correction to Enthalpy 0.180129 Eh
Thermal correction to Gibbs Free Energy 0.139810 Eh
Sum of electronic and zero-point Energies -402.591304 Eh
Sum of electronic and thermal Energies -402.583848 Eh
Sum of electronic and thermal Enthalpies -402.582903 Eh
Sum of electronic and thermal Free Energies -402.623222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8849 1.1791 0.0018 3.1166

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4778 -54.4914 -50.2449 3.6209 0.0055 -0.0057

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