GENERAL INFO

Title: 000152835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94586
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: -517.163435390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1816 0.9254 0.4074 3.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6880 -77.5574 -61.8567 -5.8013 1.8216 1.9228

JOB |

Energies

Energy Value Units
SCF Done: -517.163428553 Eh
Zero-point correction 0.199361 Eh
Thermal correction to Energy 0.211986 Eh
Thermal correction to Enthalpy 0.212930 Eh
Thermal correction to Gibbs Free Energy 0.160547 Eh
Sum of electronic and zero-point Energies -516.964068 Eh
Sum of electronic and thermal Energies -516.951443 Eh
Sum of electronic and thermal Enthalpies -516.950499 Eh
Sum of electronic and thermal Free Energies -517.002881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2996 -0.2571 0.4360 3.3381

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9434 -72.4240 -61.7259 -8.5719 1.7507 0.4633

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