GENERAL INFO

Title: 000085508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54209
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: -519.557670271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9949 2.0099 -1.2009 2.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0138 -72.6023 -68.6733 -3.0767 -1.3723 3.1977

JOB |

Energies

Energy Value Units
SCF Done: -519.557674690 Eh
Zero-point correction 0.242510 Eh
Thermal correction to Energy 0.255991 Eh
Thermal correction to Enthalpy 0.256935 Eh
Thermal correction to Gibbs Free Energy 0.200960 Eh
Sum of electronic and zero-point Energies -519.315165 Eh
Sum of electronic and thermal Energies -519.301684 Eh
Sum of electronic and thermal Enthalpies -519.300739 Eh
Sum of electronic and thermal Free Energies -519.356715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9861 -2.0032 1.2193 2.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9283 -72.6155 -68.8788 3.0078 1.1670 3.2568

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