GENERAL INFO

Title: 000065105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -480.321505620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0559 0.8128 1.6804 2.1446

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0199 -60.3518 -67.4522 -0.0547 4.9334 2.7578

JOB |

Energies

Energy Value Units
SCF Done: -480.321410191 Eh
Zero-point correction 0.215039 Eh
Thermal correction to Energy 0.228180 Eh
Thermal correction to Enthalpy 0.229125 Eh
Thermal correction to Gibbs Free Energy 0.174554 Eh
Sum of electronic and zero-point Energies -480.106371 Eh
Sum of electronic and thermal Energies -480.093230 Eh
Sum of electronic and thermal Enthalpies -480.092286 Eh
Sum of electronic and thermal Free Energies -480.146856 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1174 -0.5789 -1.7362 2.1443

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5815 -61.1290 -66.9408 0.5873 -4.7307 3.5359

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