GENERAL INFO

Title: 000239832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153657
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: -406.323548370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3181 0.5247 0.7375 0.9594

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0831 -57.0785 -60.0306 -0.9933 -5.1656 -0.9926

JOB |

Energies

Energy Value Units
SCF Done: -406.323506519 Eh
Zero-point correction 0.232881 Eh
Thermal correction to Energy 0.245131 Eh
Thermal correction to Enthalpy 0.246075 Eh
Thermal correction to Gibbs Free Energy 0.194020 Eh
Sum of electronic and zero-point Energies -406.090625 Eh
Sum of electronic and thermal Energies -406.078376 Eh
Sum of electronic and thermal Enthalpies -406.077432 Eh
Sum of electronic and thermal Free Energies -406.129487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3453 0.3053 -0.8415 0.9595

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1949 -56.8516 -60.1247 -0.1355 -5.3237 -0.0658

Report data Creative Commons License
This HTML file Creative Commons License