GENERAL INFO

Title: 000237567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11NO2
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: -515.970070844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6373 2.7884 -1.2864 3.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1063 -64.0178 -67.4048 -6.5948 -0.7182 3.4071

JOB |

Energies

Energy Value Units
SCF Done: -515.970097830 Eh
Zero-point correction 0.177921 Eh
Thermal correction to Energy 0.189392 Eh
Thermal correction to Enthalpy 0.190337 Eh
Thermal correction to Gibbs Free Energy 0.141108 Eh
Sum of electronic and zero-point Energies -515.792177 Eh
Sum of electronic and thermal Energies -515.780705 Eh
Sum of electronic and thermal Enthalpies -515.779761 Eh
Sum of electronic and thermal Free Energies -515.828990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8524 -3.1864 1.1092 3.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4059 -66.5742 -67.2980 1.6812 0.1553 2.8487

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