GENERAL INFO

Title: 000092445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 O 4
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: -670.982078860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7381 -0.7459 0.1568 1.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9999 -71.5077 -88.3747 -1.7074 0.4061 0.8298

JOB |

Energies

Energy Value Units
SCF Done: -670.982084282 Eh
Zero-point correction 0.273040 Eh
Thermal correction to Energy 0.290300 Eh
Thermal correction to Enthalpy 0.291244 Eh
Thermal correction to Gibbs Free Energy 0.226684 Eh
Sum of electronic and zero-point Energies -670.709044 Eh
Sum of electronic and thermal Energies -670.691784 Eh
Sum of electronic and thermal Enthalpies -670.690840 Eh
Sum of electronic and thermal Free Energies -670.755400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7300 -0.7578 -0.1360 1.0610

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9500 -71.6127 -88.3249 1.6799 0.4172 -1.2684

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