GENERAL INFO

Title: 000010198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7791
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: -517.126554731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3745 0.1755 1.6436 1.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2585 -66.1424 -68.3834 4.0195 -3.1222 7.6384

JOB |

Energies

Energy Value Units
SCF Done: -517.126606690 Eh
Zero-point correction 0.200675 Eh
Thermal correction to Energy 0.211660 Eh
Thermal correction to Enthalpy 0.212604 Eh
Thermal correction to Gibbs Free Energy 0.163955 Eh
Sum of electronic and zero-point Energies -516.925932 Eh
Sum of electronic and thermal Energies -516.914947 Eh
Sum of electronic and thermal Enthalpies -516.914003 Eh
Sum of electronic and thermal Free Energies -516.962652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3055 0.3983 1.6187 1.6947

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9560 -64.7881 -70.0785 3.3077 -3.2375 7.4399

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