GENERAL INFO

Title: 000162072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -631.525589517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5837 3.8589 -0.1446 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5877 -81.0502 -79.2577 3.0893 5.6661 0.9150

JOB |

Energies

Energy Value Units
SCF Done: -631.525592625 Eh
Zero-point correction 0.231353 Eh
Thermal correction to Energy 0.245713 Eh
Thermal correction to Enthalpy 0.246657 Eh
Thermal correction to Gibbs Free Energy 0.187673 Eh
Sum of electronic and zero-point Energies -631.294240 Eh
Sum of electronic and thermal Energies -631.279880 Eh
Sum of electronic and thermal Enthalpies -631.278936 Eh
Sum of electronic and thermal Free Energies -631.337920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6140 3.8557 0.0967 3.9055

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5641 -81.2958 -79.2404 -2.8724 5.6909 -1.0075

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