GENERAL INFO

Title: 000075026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49371
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: -480.350679134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5415 2.5040 -0.0684 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2471 -64.0246 -62.1356 13.7069 -0.3368 0.0915

JOB |

Energies

Energy Value Units
SCF Done: -480.350682431 Eh
Zero-point correction 0.217012 Eh
Thermal correction to Energy 0.229684 Eh
Thermal correction to Enthalpy 0.230628 Eh
Thermal correction to Gibbs Free Energy 0.176593 Eh
Sum of electronic and zero-point Energies -480.133670 Eh
Sum of electronic and thermal Energies -480.120998 Eh
Sum of electronic and thermal Enthalpies -480.120054 Eh
Sum of electronic and thermal Free Energies -480.174089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5258 -2.5083 0.0059 2.5628

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1655 -64.3077 -62.1322 -13.8798 0.0236 -0.0074

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