GENERAL INFO

Title: 000001650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -745.990995245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2103 -2.1199 -2.3768 3.1918

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9784 -96.3168 -92.4466 -1.1061 2.4173 -6.0659

JOB |

Energies

Energy Value Units
SCF Done: -745.990894443 Eh
Zero-point correction 0.263920 Eh
Thermal correction to Energy 0.279408 Eh
Thermal correction to Enthalpy 0.280352 Eh
Thermal correction to Gibbs Free Energy 0.220704 Eh
Sum of electronic and zero-point Energies -745.726974 Eh
Sum of electronic and thermal Energies -745.711486 Eh
Sum of electronic and thermal Enthalpies -745.710542 Eh
Sum of electronic and thermal Free Energies -745.770190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6923 -1.0960 -2.9169 3.1920

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7926 -90.9325 -96.8965 -4.3927 -0.9452 -5.5104

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