GENERAL INFO

Title: 000196761
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H14NO3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -668.824124243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2980 -1.4836 -0.7864 1.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.5753 -55.7668 -81.2385 -0.5937 2.8634 0.8899

JOB |

Energies

Energy Value Units
SCF Done: -668.824127027 Eh
Zero-point correction 0.228541 Eh
Thermal correction to Energy 0.242731 Eh
Thermal correction to Enthalpy 0.243675 Eh
Thermal correction to Gibbs Free Energy 0.185474 Eh
Sum of electronic and zero-point Energies -668.595587 Eh
Sum of electronic and thermal Energies -668.581396 Eh
Sum of electronic and thermal Enthalpies -668.580452 Eh
Sum of electronic and thermal Free Energies -668.638653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3962 1.5077 -1.0757 1.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.3135 -55.7707 -80.3543 -1.5317 -6.1997 -1.8702

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