GENERAL INFO

Title: 000158178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97196
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: -519.579561500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4713 -1.3544 0.6596 2.1057

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5891 -67.5350 -72.1141 -0.7218 2.9086 2.9471

JOB |

Energies

Energy Value Units
SCF Done: -519.579555669 Eh
Zero-point correction 0.243367 Eh
Thermal correction to Energy 0.257635 Eh
Thermal correction to Enthalpy 0.258579 Eh
Thermal correction to Gibbs Free Energy 0.201211 Eh
Sum of electronic and zero-point Energies -519.336189 Eh
Sum of electronic and thermal Energies -519.321921 Eh
Sum of electronic and thermal Enthalpies -519.320976 Eh
Sum of electronic and thermal Free Energies -519.378344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5524 -1.2542 -0.6705 2.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2692 -67.5353 -72.6222 0.2475 2.4473 -3.0178

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