GENERAL INFO

Title: 000256629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NO3
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: -631.617139863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5783 4.1279 -1.0627 5.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7016 -85.4268 -77.0555 10.3838 -4.6401 1.5100

JOB |

Energies

Energy Value Units
SCF Done: -631.617137332 Eh
Zero-point correction 0.232978 Eh
Thermal correction to Energy 0.247042 Eh
Thermal correction to Enthalpy 0.247986 Eh
Thermal correction to Gibbs Free Energy 0.190344 Eh
Sum of electronic and zero-point Energies -631.384159 Eh
Sum of electronic and thermal Energies -631.370095 Eh
Sum of electronic and thermal Enthalpies -631.369151 Eh
Sum of electronic and thermal Free Energies -631.426794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6651 4.0353 1.1208 5.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7787 -85.1561 -77.2306 -10.7479 -5.0400 -1.6673

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