GENERAL INFO

Title: 000142399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -555.202624842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4466 1.2975 1.4915 2.0267

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5049 -65.6452 -78.1278 -4.5992 0.5548 1.6112

JOB |

Energies

Energy Value Units
SCF Done: -555.202593363 Eh
Zero-point correction 0.204515 Eh
Thermal correction to Energy 0.217651 Eh
Thermal correction to Enthalpy 0.218595 Eh
Thermal correction to Gibbs Free Energy 0.163007 Eh
Sum of electronic and zero-point Energies -554.998078 Eh
Sum of electronic and thermal Energies -554.984942 Eh
Sum of electronic and thermal Enthalpies -554.983998 Eh
Sum of electronic and thermal Free Energies -555.039586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5566 -1.6500 -1.0373 2.0269

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8547 -66.4856 -77.8610 3.3717 -1.7473 -2.0486

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