GENERAL INFO

Title: 000192936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -479.138935745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7091 -1.5128 -0.3299 2.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1973 -63.4966 -55.1749 3.6014 5.9247 -0.0465

JOB |

Energies

Energy Value Units
SCF Done: -479.138932723 Eh
Zero-point correction 0.194995 Eh
Thermal correction to Energy 0.204866 Eh
Thermal correction to Enthalpy 0.205810 Eh
Thermal correction to Gibbs Free Energy 0.160445 Eh
Sum of electronic and zero-point Energies -478.943938 Eh
Sum of electronic and thermal Energies -478.934067 Eh
Sum of electronic and thermal Enthalpies -478.933123 Eh
Sum of electronic and thermal Free Energies -478.978487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7321 -0.3534 1.4808 2.3060

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8053 -54.3748 -63.1364 5.3078 -2.8224 0.4749

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