GENERAL INFO

Title: 000081826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 1 O 3
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: -707.687766048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2979 -1.6150 1.8018 2.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7659 -77.5779 -89.4047 -1.6827 6.5923 1.1691

JOB |

Energies

Energy Value Units
SCF Done: -707.687770294 Eh
Zero-point correction 0.242417 Eh
Thermal correction to Energy 0.258328 Eh
Thermal correction to Enthalpy 0.259272 Eh
Thermal correction to Gibbs Free Energy 0.198768 Eh
Sum of electronic and zero-point Energies -707.445353 Eh
Sum of electronic and thermal Energies -707.429442 Eh
Sum of electronic and thermal Enthalpies -707.428498 Eh
Sum of electronic and thermal Free Energies -707.489002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3055 -1.6458 1.7681 2.7457

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5065 -77.5481 -89.6192 -1.7677 6.6511 1.3179

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