GENERAL INFO

Title: 000073953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 1
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: -405.157052007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1497 0.4003 0.2698 2.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2109 -55.5084 -55.9266 -0.6493 -8.5287 -0.3017

JOB |

Energies

Energy Value Units
SCF Done: -405.157060606 Eh
Zero-point correction 0.215304 Eh
Thermal correction to Energy 0.225071 Eh
Thermal correction to Enthalpy 0.226015 Eh
Thermal correction to Gibbs Free Energy 0.180367 Eh
Sum of electronic and zero-point Energies -404.941756 Eh
Sum of electronic and thermal Energies -404.931989 Eh
Sum of electronic and thermal Enthalpies -404.931045 Eh
Sum of electronic and thermal Free Energies -404.976694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1492 0.3762 -0.3063 2.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8034 -55.4942 -56.1616 0.3963 -8.6238 0.2214

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