GENERAL INFO

Title: 000050628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -519.564405447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5754 3.8221 -3.5776 5.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7742 -69.3114 -73.8796 1.4926 5.0901 8.2791

JOB |

Energies

Energy Value Units
SCF Done: -519.564352394 Eh
Zero-point correction 0.243303 Eh
Thermal correction to Energy 0.257384 Eh
Thermal correction to Enthalpy 0.258328 Eh
Thermal correction to Gibbs Free Energy 0.200380 Eh
Sum of electronic and zero-point Energies -519.321050 Eh
Sum of electronic and thermal Energies -519.306968 Eh
Sum of electronic and thermal Enthalpies -519.306024 Eh
Sum of electronic and thermal Free Energies -519.363972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3154 4.4720 -1.5421 5.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9618 -74.1367 -66.1770 -5.0710 7.1543 4.4340

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