GENERAL INFO

Title: 000070793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46776
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: -554.062696871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8538 -0.0007 1.8315 2.0208

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7602 -64.9018 -77.1614 0.0029 7.0375 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -554.062696714 Eh
Zero-point correction 0.182853 Eh
Thermal correction to Energy 0.193525 Eh
Thermal correction to Enthalpy 0.194470 Eh
Thermal correction to Gibbs Free Energy 0.145583 Eh
Sum of electronic and zero-point Energies -553.879844 Eh
Sum of electronic and thermal Energies -553.869171 Eh
Sum of electronic and thermal Enthalpies -553.868227 Eh
Sum of electronic and thermal Free Energies -553.917114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8561 -0.0022 -1.8304 2.0207

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9223 -64.9018 -76.9739 0.0030 6.8550 -0.0065

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