GENERAL INFO

Title: 000143834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77645
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: -477.920299289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6148 2.2682 -0.0003 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1851 -60.6827 -63.3762 -1.9188 -0.0026 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -477.920300000 Eh
Zero-point correction 0.170236 Eh
Thermal correction to Energy 0.180946 Eh
Thermal correction to Enthalpy 0.181890 Eh
Thermal correction to Gibbs Free Energy 0.133424 Eh
Sum of electronic and zero-point Energies -477.750064 Eh
Sum of electronic and thermal Energies -477.739354 Eh
Sum of electronic and thermal Enthalpies -477.738410 Eh
Sum of electronic and thermal Free Energies -477.786876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6321 -2.2558 -0.0014 2.7843

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5709 -60.8698 -63.3762 -1.4945 0.0046 0.0063

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