GENERAL INFO

Title: 000145781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79061
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: -517.147527318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5286 1.9353 0.0144 2.0062

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2536 -68.4457 -68.0852 -11.3593 -2.2121 4.4905

JOB |

Energies

Energy Value Units
SCF Done: -517.147524912 Eh
Zero-point correction 0.198646 Eh
Thermal correction to Energy 0.210313 Eh
Thermal correction to Enthalpy 0.211257 Eh
Thermal correction to Gibbs Free Energy 0.162505 Eh
Sum of electronic and zero-point Energies -516.948878 Eh
Sum of electronic and thermal Energies -516.937212 Eh
Sum of electronic and thermal Enthalpies -516.936268 Eh
Sum of electronic and thermal Free Energies -516.985020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3377 -1.9748 0.1077 2.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0073 -71.1769 -67.8088 -11.4298 3.1518 -3.9429

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