GENERAL INFO

Title: 000152834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 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: -517.153005486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4642 -3.6918 -0.7461 4.5009

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3521 -66.1111 -63.0065 5.3367 -7.3114 -3.0172

JOB |

Energies

Energy Value Units
SCF Done: -517.153014110 Eh
Zero-point correction 0.199757 Eh
Thermal correction to Energy 0.212231 Eh
Thermal correction to Enthalpy 0.213176 Eh
Thermal correction to Gibbs Free Energy 0.160271 Eh
Sum of electronic and zero-point Energies -516.953257 Eh
Sum of electronic and thermal Energies -516.940783 Eh
Sum of electronic and thermal Enthalpies -516.939838 Eh
Sum of electronic and thermal Free Energies -516.992743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2421 3.0102 -0.8289 4.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4345 -62.9707 -64.2783 4.6997 6.4578 4.2924

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