GENERAL INFO

Title: 000189377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 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: -668.627510391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9368 1.0403 -0.1766 3.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8325 -74.0075 -77.8379 -4.5166 5.1744 0.8592

JOB |

Energies

Energy Value Units
SCF Done: -668.627532130 Eh
Zero-point correction 0.233642 Eh
Thermal correction to Energy 0.246615 Eh
Thermal correction to Enthalpy 0.247559 Eh
Thermal correction to Gibbs Free Energy 0.194883 Eh
Sum of electronic and zero-point Energies -668.393890 Eh
Sum of electronic and thermal Energies -668.380917 Eh
Sum of electronic and thermal Enthalpies -668.379973 Eh
Sum of electronic and thermal Free Energies -668.432649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9287 -1.0610 0.1868 3.1205

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8157 -73.6883 -77.9180 4.5648 -5.4424 0.6855

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