GENERAL INFO

Title: 000092749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -668.450238672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9101 -0.8361 2.0794 2.4189

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.1185 -83.9224 -84.3050 0.7664 1.9519 3.8139

JOB |

Energies

Energy Value Units
SCF Done: -668.450230127 Eh
Zero-point correction 0.215167 Eh
Thermal correction to Energy 0.229276 Eh
Thermal correction to Enthalpy 0.230220 Eh
Thermal correction to Gibbs Free Energy 0.173566 Eh
Sum of electronic and zero-point Energies -668.235063 Eh
Sum of electronic and thermal Energies -668.220954 Eh
Sum of electronic and thermal Enthalpies -668.220010 Eh
Sum of electronic and thermal Free Energies -668.276664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8731 -0.8519 2.0886 2.4188

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9306 -83.8950 -84.5911 -0.1960 2.2218 3.7968

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