GENERAL INFO

Title: 000000554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8927
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: -479.093854061 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.9307 -1.6557 -1.9258 11.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1855 -53.4837 -63.1845 0.7507 -1.3655 1.0591

JOB |

Energies

Energy Value Units
SCF Done: -479.093817673 Eh
Zero-point correction 0.196503 Eh
Thermal correction to Energy 0.206750 Eh
Thermal correction to Enthalpy 0.207694 Eh
Thermal correction to Gibbs Free Energy 0.161254 Eh
Sum of electronic and zero-point Energies -478.897314 Eh
Sum of electronic and thermal Energies -478.887068 Eh
Sum of electronic and thermal Enthalpies -478.886123 Eh
Sum of electronic and thermal Free Energies -478.932564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1240 0.7729 -1.2624 11.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1198 -56.2688 -61.1338 4.4346 1.2724 3.7180

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