GENERAL INFO

Title: 000149048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84341
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: -630.405430006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2313 -4.5726 -0.3821 5.1023

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8101 -78.0118 -76.7677 7.2322 0.9277 -0.7668

JOB |

Energies

Energy Value Units
SCF Done: -630.405471503 Eh
Zero-point correction 0.211440 Eh
Thermal correction to Energy 0.224416 Eh
Thermal correction to Enthalpy 0.225361 Eh
Thermal correction to Gibbs Free Energy 0.170150 Eh
Sum of electronic and zero-point Energies -630.194032 Eh
Sum of electronic and thermal Energies -630.181055 Eh
Sum of electronic and thermal Enthalpies -630.180111 Eh
Sum of electronic and thermal Free Energies -630.235321 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0249 -4.6783 0.2211 5.1025

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1273 -79.1844 -76.6661 7.3291 -0.2804 0.2797

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