GENERAL INFO

Title: 000004381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -630.578720567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2562 1.1818 -3.5433 3.7440

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8004 -75.6502 -70.4295 -10.0463 5.5536 4.6196

JOB |

Energies

Energy Value Units
SCF Done: -630.578732293 Eh
Zero-point correction 0.226370 Eh
Thermal correction to Energy 0.239298 Eh
Thermal correction to Enthalpy 0.240242 Eh
Thermal correction to Gibbs Free Energy 0.188195 Eh
Sum of electronic and zero-point Energies -630.352362 Eh
Sum of electronic and thermal Energies -630.339434 Eh
Sum of electronic and thermal Enthalpies -630.338490 Eh
Sum of electronic and thermal Free Energies -630.390537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3533 0.7672 -3.6473 3.7438

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2915 -75.9794 -71.7866 -9.7901 6.3027 5.7140

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