GENERAL INFO

Title: 000072360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45910
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: -668.632556213 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0025 -1.2179 3.5593 6.2592

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6639 -74.1778 -85.5682 -3.6607 -0.8817 4.1496

JOB |

Energies

Energy Value Units
SCF Done: -668.632549008 Eh
Zero-point correction 0.232685 Eh
Thermal correction to Energy 0.245771 Eh
Thermal correction to Enthalpy 0.246715 Eh
Thermal correction to Gibbs Free Energy 0.193570 Eh
Sum of electronic and zero-point Energies -668.399864 Eh
Sum of electronic and thermal Energies -668.386778 Eh
Sum of electronic and thermal Enthalpies -668.385834 Eh
Sum of electronic and thermal Free Energies -668.438979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9192 1.4572 3.5858 6.2594

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4179 -74.5479 -85.1839 -3.2453 1.3036 -4.5553

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