GENERAL INFO

Title: 000206441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124035
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: -554.009427773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0005 0.5647 0.1306 2.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2634 -71.2464 -71.0361 7.2981 -1.3497 2.0057

JOB |

Energies

Energy Value Units
SCF Done: -554.009443911 Eh
Zero-point correction 0.181980 Eh
Thermal correction to Energy 0.194018 Eh
Thermal correction to Enthalpy 0.194962 Eh
Thermal correction to Gibbs Free Energy 0.144692 Eh
Sum of electronic and zero-point Energies -553.827464 Eh
Sum of electronic and thermal Energies -553.815426 Eh
Sum of electronic and thermal Enthalpies -553.814481 Eh
Sum of electronic and thermal Free Energies -553.864752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0054 0.5614 -0.0221 2.0827

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3428 -71.1650 -71.0714 -7.2221 -1.7359 -1.7404

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