GENERAL INFO

Title: 000079713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 1 O 2
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: -477.927468735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6379 3.4100 -0.0963 4.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6159 -65.2150 -57.7985 -5.8026 0.2701 0.2714

JOB |

Energies

Energy Value Units
SCF Done: -477.927470508 Eh
Zero-point correction 0.170633 Eh
Thermal correction to Energy 0.182168 Eh
Thermal correction to Enthalpy 0.183112 Eh
Thermal correction to Gibbs Free Energy 0.131124 Eh
Sum of electronic and zero-point Energies -477.756838 Eh
Sum of electronic and thermal Energies -477.745303 Eh
Sum of electronic and thermal Enthalpies -477.744359 Eh
Sum of electronic and thermal Free Energies -477.796347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6124 -3.4383 0.0019 4.9872

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6971 -65.5864 -57.7891 -6.6520 0.0097 -0.0122

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