GENERAL INFO

Title: 000083437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55383
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: -554.074194914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1522 4.3467 -0.2793 4.8583

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7862 -65.8867 -74.2388 -6.0119 0.1668 -0.4253

JOB |

Energies

Energy Value Units
SCF Done: -554.074193250 Eh
Zero-point correction 0.183036 Eh
Thermal correction to Energy 0.195335 Eh
Thermal correction to Enthalpy 0.196280 Eh
Thermal correction to Gibbs Free Energy 0.143755 Eh
Sum of electronic and zero-point Energies -553.891158 Eh
Sum of electronic and thermal Energies -553.878858 Eh
Sum of electronic and thermal Enthalpies -553.877914 Eh
Sum of electronic and thermal Free Energies -553.930438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0461 4.4065 0.0153 4.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0226 -66.0916 -74.2619 -5.3567 0.0585 0.0270

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