GENERAL INFO

Title: 000214670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127844
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11NO2
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: -554.031361022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3733 -1.4017 -0.9581 3.7765

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5096 -75.9088 -71.3140 4.5304 2.2133 -1.2624

JOB |

Energies

Energy Value Units
SCF Done: -554.031361602 Eh
Zero-point correction 0.186421 Eh
Thermal correction to Energy 0.196750 Eh
Thermal correction to Enthalpy 0.197694 Eh
Thermal correction to Gibbs Free Energy 0.151006 Eh
Sum of electronic and zero-point Energies -553.844941 Eh
Sum of electronic and thermal Energies -553.834612 Eh
Sum of electronic and thermal Enthalpies -553.833668 Eh
Sum of electronic and thermal Free Energies -553.880356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3802 -1.4561 0.8464 3.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4035 -75.8061 -71.4886 -4.6554 1.3153 1.3977

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