GENERAL INFO

Title: 000007591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -554.070446521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9471 -2.2463 0.0003 2.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7802 -68.2774 -74.3314 -0.8683 -0.0019 0.0024

JOB |

Energies

Energy Value Units
SCF Done: -554.070444029 Eh
Zero-point correction 0.184878 Eh
Thermal correction to Energy 0.196370 Eh
Thermal correction to Enthalpy 0.197315 Eh
Thermal correction to Gibbs Free Energy 0.146424 Eh
Sum of electronic and zero-point Energies -553.885566 Eh
Sum of electronic and thermal Energies -553.874074 Eh
Sum of electronic and thermal Enthalpies -553.873130 Eh
Sum of electronic and thermal Free Energies -553.924020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9743 -2.2346 0.0003 2.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1461 -68.2608 -74.3312 -0.2708 -0.0017 0.0017

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