GENERAL INFO

Title: 000130383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -481.484271116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9613 0.7395 0.2557 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5367 -75.6964 -60.0735 -4.6384 9.4645 0.1968

JOB |

Energies

Energy Value Units
SCF Done: -481.484265034 Eh
Zero-point correction 0.239069 Eh
Thermal correction to Energy 0.252480 Eh
Thermal correction to Enthalpy 0.253424 Eh
Thermal correction to Gibbs Free Energy 0.198302 Eh
Sum of electronic and zero-point Energies -481.245197 Eh
Sum of electronic and thermal Energies -481.231785 Eh
Sum of electronic and thermal Enthalpies -481.230841 Eh
Sum of electronic and thermal Free Energies -481.285963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9808 -0.7067 -0.1897 2.1116

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6218 -75.4008 -60.2892 4.5894 -9.7790 1.1255

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