GENERAL INFO

Title: 000006526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3579
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: -480.355499819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0918 0.5518 -2.2189 2.2884

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6351 -63.0384 -64.0386 0.1373 6.5475 2.0377

JOB |

Energies

Energy Value Units
SCF Done: -480.355503622 Eh
Zero-point correction 0.215946 Eh
Thermal correction to Energy 0.228508 Eh
Thermal correction to Enthalpy 0.229452 Eh
Thermal correction to Gibbs Free Energy 0.177913 Eh
Sum of electronic and zero-point Energies -480.139558 Eh
Sum of electronic and thermal Energies -480.126996 Eh
Sum of electronic and thermal Enthalpies -480.126052 Eh
Sum of electronic and thermal Free Energies -480.177590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2042 0.4823 2.2275 2.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0584 -62.9228 -64.7492 -0.6033 5.9267 -2.1239

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