GENERAL INFO

Title: 000184806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112140
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: -668.646156922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9619 -3.5437 1.2960 4.2528

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3543 -80.7042 -78.3692 5.4971 -2.5932 -2.2827

JOB |

Energies

Energy Value Units
SCF Done: -668.646139110 Eh
Zero-point correction 0.234020 Eh
Thermal correction to Energy 0.246558 Eh
Thermal correction to Enthalpy 0.247503 Eh
Thermal correction to Gibbs Free Energy 0.196054 Eh
Sum of electronic and zero-point Energies -668.412119 Eh
Sum of electronic and thermal Energies -668.399581 Eh
Sum of electronic and thermal Enthalpies -668.398637 Eh
Sum of electronic and thermal Free Energies -668.450085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1354 -3.2951 -1.6341 4.2530

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6501 -82.1950 -78.0309 -5.3640 -2.7024 1.8388

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