GENERAL INFO

Title: 000050350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -593.309615357 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6154 -1.2875 -1.5036 4.1218

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5022 -75.8348 -80.2348 -5.8283 0.3211 4.6190

JOB |

Energies

Energy Value Units
SCF Done: -593.309597520 Eh
Zero-point correction 0.212046 Eh
Thermal correction to Energy 0.224481 Eh
Thermal correction to Enthalpy 0.225425 Eh
Thermal correction to Gibbs Free Energy 0.172381 Eh
Sum of electronic and zero-point Energies -593.097552 Eh
Sum of electronic and thermal Energies -593.085116 Eh
Sum of electronic and thermal Enthalpies -593.084172 Eh
Sum of electronic and thermal Free Energies -593.137216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3834 1.8804 1.4166 4.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5397 -78.1804 -80.2449 5.7797 0.5155 4.5404

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