GENERAL INFO

Title: 000149801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -670.816073382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5277 0.0925 0.9223 1.0666

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5332 -74.0320 -90.8449 1.4281 -0.2621 -5.1318

JOB |

Energies

Energy Value Units
SCF Done: -670.816094198 Eh
Zero-point correction 0.261047 Eh
Thermal correction to Energy 0.275738 Eh
Thermal correction to Enthalpy 0.276682 Eh
Thermal correction to Gibbs Free Energy 0.219282 Eh
Sum of electronic and zero-point Energies -670.555047 Eh
Sum of electronic and thermal Energies -670.540356 Eh
Sum of electronic and thermal Enthalpies -670.539412 Eh
Sum of electronic and thermal Free Energies -670.596812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5352 -0.1465 -0.9111 1.0667

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1804 -72.9573 -92.1878 -1.7860 -0.3476 1.4509

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