GENERAL INFO

Title: 000220092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO3
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: -669.622580982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8631 -2.0958 3.5222 4.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3073 -80.8250 -89.9854 -13.7691 11.7740 -3.2510

JOB |

Energies

Energy Value Units
SCF Done: -669.622582206 Eh
Zero-point correction 0.234106 Eh
Thermal correction to Energy 0.250475 Eh
Thermal correction to Enthalpy 0.251419 Eh
Thermal correction to Gibbs Free Energy 0.187801 Eh
Sum of electronic and zero-point Energies -669.388476 Eh
Sum of electronic and thermal Energies -669.372108 Eh
Sum of electronic and thermal Enthalpies -669.371163 Eh
Sum of electronic and thermal Free Energies -669.434781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5478 2.5868 -3.4375 4.9998

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1606 -82.4523 -91.5577 16.7491 -11.5512 -0.6802

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