GENERAL INFO

Title: 000076422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48801
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -480.683992966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0396 1.0745 -0.7425 6.1792

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9072 -52.6211 -58.3761 -2.4728 -2.5180 -0.4247

JOB |

Energies

Energy Value Units
SCF Done: -480.684009293 Eh
Zero-point correction 0.229608 Eh
Thermal correction to Energy 0.242156 Eh
Thermal correction to Enthalpy 0.243101 Eh
Thermal correction to Gibbs Free Energy 0.190718 Eh
Sum of electronic and zero-point Energies -480.454401 Eh
Sum of electronic and thermal Energies -480.441853 Eh
Sum of electronic and thermal Enthalpies -480.440909 Eh
Sum of electronic and thermal Free Energies -480.493292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7896 -1.6823 0.5996 6.0589

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.1905 -58.0238 -52.9952 -0.5455 1.4662 0.9333

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