GENERAL INFO

Title: 000086379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53620
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: -630.353110126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0055 3.7786 -1.1278 8.9240

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5652 -67.0078 -78.1928 3.9707 1.0719 3.9456

JOB |

Energies

Energy Value Units
SCF Done: -630.353132244 Eh
Zero-point correction 0.209810 Eh
Thermal correction to Energy 0.223547 Eh
Thermal correction to Enthalpy 0.224491 Eh
Thermal correction to Gibbs Free Energy 0.169171 Eh
Sum of electronic and zero-point Energies -630.143322 Eh
Sum of electronic and thermal Energies -630.129585 Eh
Sum of electronic and thermal Enthalpies -630.128641 Eh
Sum of electronic and thermal Free Energies -630.183961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7731 4.2671 1.0012 8.9237

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7794 -67.6636 -77.8916 -0.5966 1.1229 -4.4772

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