GENERAL INFO

Title: 000005363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2770
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 15 N 1 O 3
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: -593.495790966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0421 1.9329 -0.3090 3.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8850 -68.9417 -75.2575 11.4578 -4.7476 -5.7489

JOB |

Energies

Energy Value Units
SCF Done: -593.495798950 Eh
Zero-point correction 0.228756 Eh
Thermal correction to Energy 0.240618 Eh
Thermal correction to Enthalpy 0.241563 Eh
Thermal correction to Gibbs Free Energy 0.191556 Eh
Sum of electronic and zero-point Energies -593.267043 Eh
Sum of electronic and thermal Energies -593.255181 Eh
Sum of electronic and thermal Enthalpies -593.254236 Eh
Sum of electronic and thermal Free Energies -593.304243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0420 -1.9387 -0.2702 3.6174

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9561 -68.7411 -75.3834 11.4749 4.6273 5.7020

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