GENERAL INFO

Title: 000044674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -406.361224592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1870 -1.5221 0.3420 1.9603

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1404 -64.0603 -53.4536 -1.1330 -2.0242 1.1521

JOB |

Energies

Energy Value Units
SCF Done: -406.361159589 Eh
Zero-point correction 0.233004 Eh
Thermal correction to Energy 0.245540 Eh
Thermal correction to Enthalpy 0.246484 Eh
Thermal correction to Gibbs Free Energy 0.194850 Eh
Sum of electronic and zero-point Energies -406.128155 Eh
Sum of electronic and thermal Energies -406.115620 Eh
Sum of electronic and thermal Enthalpies -406.114676 Eh
Sum of electronic and thermal Free Energies -406.166309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1719 -1.4443 0.6191 1.9602

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1873 -63.2798 -54.2650 -1.5114 -1.8619 2.9585

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