GENERAL INFO

Title: 000110850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -555.419075420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4437 2.1701 -2.1025 3.0539

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8038 -68.2472 -62.5070 3.5587 -9.8052 3.0372

JOB |

Energies

Energy Value Units
SCF Done: -555.419041906 Eh
Zero-point correction 0.222582 Eh
Thermal correction to Energy 0.234499 Eh
Thermal correction to Enthalpy 0.235443 Eh
Thermal correction to Gibbs Free Energy 0.183824 Eh
Sum of electronic and zero-point Energies -555.196459 Eh
Sum of electronic and thermal Energies -555.184543 Eh
Sum of electronic and thermal Enthalpies -555.183599 Eh
Sum of electronic and thermal Free Energies -555.235218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4314 -2.4733 1.7385 3.0538

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0172 -69.3421 -61.1409 -5.3207 8.3167 2.0950

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