GENERAL INFO

Title: 000242026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H11NO
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: -402.789698297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0783 -4.2598 0.6745 4.3135

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8783 -59.9615 -55.4437 4.4980 -0.7265 0.8446

JOB |

Energies

Energy Value Units
SCF Done: -402.789729900 Eh
Zero-point correction 0.168639 Eh
Thermal correction to Energy 0.177621 Eh
Thermal correction to Enthalpy 0.178566 Eh
Thermal correction to Gibbs Free Energy 0.135176 Eh
Sum of electronic and zero-point Energies -402.621091 Eh
Sum of electronic and thermal Energies -402.612109 Eh
Sum of electronic and thermal Enthalpies -402.611164 Eh
Sum of electronic and thermal Free Energies -402.654553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2032 4.2449 -0.7383 4.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3153 -61.0336 -55.4739 -3.9526 0.6813 1.0176

Report data Creative Commons License
This HTML file Creative Commons License