GENERAL INFO

Title: 000048893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30025
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: -555.229802830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2973 2.1928 -0.5082 3.9923

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8174 -64.6199 -72.0763 -1.5684 4.3899 2.0150

JOB |

Energies

Energy Value Units
SCF Done: -555.229788462 Eh
Zero-point correction 0.205818 Eh
Thermal correction to Energy 0.218272 Eh
Thermal correction to Enthalpy 0.219217 Eh
Thermal correction to Gibbs Free Energy 0.167588 Eh
Sum of electronic and zero-point Energies -555.023970 Eh
Sum of electronic and thermal Energies -555.011516 Eh
Sum of electronic and thermal Enthalpies -555.010572 Eh
Sum of electronic and thermal Free Energies -555.062201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2512 1.8098 -1.4480 3.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5959 -64.3480 -72.2073 0.7136 4.2336 -1.7125

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