GENERAL INFO

Title: 000240553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO3
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: -629.103629563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7406 5.3179 0.0478 7.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6650 -70.4638 -77.5594 12.4277 -0.3146 -1.3464

JOB |

Energies

Energy Value Units
SCF Done: -629.103631913 Eh
Zero-point correction 0.186396 Eh
Thermal correction to Energy 0.199200 Eh
Thermal correction to Enthalpy 0.200144 Eh
Thermal correction to Gibbs Free Energy 0.144381 Eh
Sum of electronic and zero-point Energies -628.917236 Eh
Sum of electronic and thermal Energies -628.904432 Eh
Sum of electronic and thermal Enthalpies -628.903488 Eh
Sum of electronic and thermal Free Energies -628.959251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5865 5.4492 -0.1642 7.1244

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6377 -70.8596 -77.6095 -13.1170 -0.1340 1.1066

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