GENERAL INFO

Title: 000253184
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13NO3
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: -630.364521736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9142 2.4813 -0.3360 3.1518

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1830 -91.3202 -80.6443 -9.5951 8.4831 8.1618

JOB |

Energies

Energy Value Units
SCF Done: -630.364491609 Eh
Zero-point correction 0.206194 Eh
Thermal correction to Energy 0.221525 Eh
Thermal correction to Enthalpy 0.222470 Eh
Thermal correction to Gibbs Free Energy 0.160498 Eh
Sum of electronic and zero-point Energies -630.158298 Eh
Sum of electronic and thermal Energies -630.142966 Eh
Sum of electronic and thermal Enthalpies -630.142022 Eh
Sum of electronic and thermal Free Energies -630.203993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0224 -2.4137 -0.1367 3.1519

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8647 -93.8460 -80.7735 -7.7419 -7.0204 -8.3673

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