GENERAL INFO

Title: 000011837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -630.374414045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1197 2.2014 1.2155 4.0070

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4473 -60.8076 -85.6683 -14.2184 -3.9225 3.8573

JOB |

Energies

Energy Value Units
SCF Done: -630.374434419 Eh
Zero-point correction 0.209713 Eh
Thermal correction to Energy 0.223153 Eh
Thermal correction to Enthalpy 0.224097 Eh
Thermal correction to Gibbs Free Energy 0.170712 Eh
Sum of electronic and zero-point Energies -630.164722 Eh
Sum of electronic and thermal Energies -630.151281 Eh
Sum of electronic and thermal Enthalpies -630.150337 Eh
Sum of electronic and thermal Free Energies -630.203722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2087 1.6689 -1.7243 4.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6811 -65.9589 -81.8731 13.0755 -8.3122 -9.5690

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