GENERAL INFO

Title: 000232539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H13NO3
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: -592.374292165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9082 -1.7503 0.1060 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2297 -89.1435 -68.3410 5.4428 0.9502 -3.2949

JOB |

Energies

Energy Value Units
SCF Done: -592.374265625 Eh
Zero-point correction 0.203405 Eh
Thermal correction to Energy 0.216662 Eh
Thermal correction to Enthalpy 0.217606 Eh
Thermal correction to Gibbs Free Energy 0.162299 Eh
Sum of electronic and zero-point Energies -592.170860 Eh
Sum of electronic and thermal Energies -592.157604 Eh
Sum of electronic and thermal Enthalpies -592.156659 Eh
Sum of electronic and thermal Free Energies -592.211966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8883 -1.7550 -0.1759 1.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0877 -87.8337 -69.8984 4.9329 1.6864 -6.3733

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