GENERAL INFO

Title: 000191053
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116330
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: -517.196626870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7811 1.9829 -1.8720 4.6618

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6600 -51.8016 -68.0660 1.0981 0.6649 1.4299

JOB |

Energies

Energy Value Units
SCF Done: -517.196643345 Eh
Zero-point correction 0.198108 Eh
Thermal correction to Energy 0.210745 Eh
Thermal correction to Enthalpy 0.211690 Eh
Thermal correction to Gibbs Free Energy 0.159869 Eh
Sum of electronic and zero-point Energies -516.998535 Eh
Sum of electronic and thermal Energies -516.985898 Eh
Sum of electronic and thermal Enthalpies -516.984954 Eh
Sum of electronic and thermal Free Energies -517.036774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8266 -2.0415 1.7092 4.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2691 -51.7998 -67.9021 -0.5852 -0.2213 1.5508

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