GENERAL INFO

Title: 000050407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -594.726862259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9486 1.2552 -0.1109 1.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4148 -65.0731 -75.8921 11.6641 2.6956 -5.5633

JOB |

Energies

Energy Value Units
SCF Done: -594.726832972 Eh
Zero-point correction 0.248446 Eh
Thermal correction to Energy 0.262727 Eh
Thermal correction to Enthalpy 0.263671 Eh
Thermal correction to Gibbs Free Energy 0.204694 Eh
Sum of electronic and zero-point Energies -594.478387 Eh
Sum of electronic and thermal Energies -594.464106 Eh
Sum of electronic and thermal Enthalpies -594.463162 Eh
Sum of electronic and thermal Free Energies -594.522139 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9628 1.2221 -0.2589 1.5772

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2900 -62.7908 -77.5141 -10.3439 6.4914 0.4554

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