GENERAL INFO

Title: 000231083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140366
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.199327195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0551 -2.9817 -2.1355 3.8163

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5453 -60.3559 -57.8008 1.5718 -0.3830 -2.3797

JOB |

Energies

Energy Value Units
SCF Done: -405.199329385 Eh
Zero-point correction 0.212498 Eh
Thermal correction to Energy 0.224080 Eh
Thermal correction to Enthalpy 0.225024 Eh
Thermal correction to Gibbs Free Energy 0.173199 Eh
Sum of electronic and zero-point Energies -404.986831 Eh
Sum of electronic and thermal Energies -404.975250 Eh
Sum of electronic and thermal Enthalpies -404.974306 Eh
Sum of electronic and thermal Free Energies -405.026130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1653 -3.3693 1.3609 3.8161

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6391 -61.5797 -56.6216 -1.8003 -0.7980 1.3394

Report data Creative Commons License
This HTML file Creative Commons License