GENERAL INFO

Title: 000226835
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.359864395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0569 1.9748 1.8680 2.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8061 -59.7909 -56.1331 1.6215 0.8559 0.7253

JOB |

Energies

Energy Value Units
SCF Done: -406.359873099 Eh
Zero-point correction 0.233979 Eh
Thermal correction to Energy 0.246327 Eh
Thermal correction to Enthalpy 0.247271 Eh
Thermal correction to Gibbs Free Energy 0.195951 Eh
Sum of electronic and zero-point Energies -406.125894 Eh
Sum of electronic and thermal Energies -406.113546 Eh
Sum of electronic and thermal Enthalpies -406.112602 Eh
Sum of electronic and thermal Free Energies -406.163922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0420 1.9160 -1.9286 2.7189

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8199 -59.8717 -56.1661 -1.6240 0.9310 -0.5577

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