GENERAL INFO

Title: 000005906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3980
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: -555.232799676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0576 3.4155 1.8569 4.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5199 -61.2358 -78.0449 -6.7840 -4.6268 -2.5324

JOB |

Energies

Energy Value Units
SCF Done: -555.232812181 Eh
Zero-point correction 0.206440 Eh
Thermal correction to Energy 0.218424 Eh
Thermal correction to Enthalpy 0.219369 Eh
Thermal correction to Gibbs Free Energy 0.168575 Eh
Sum of electronic and zero-point Energies -555.026372 Eh
Sum of electronic and thermal Energies -555.014388 Eh
Sum of electronic and thermal Enthalpies -555.013444 Eh
Sum of electronic and thermal Free Energies -555.064238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0450 -3.8121 0.8115 4.9460

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6026 -64.8088 -74.5042 -7.6634 2.3536 6.8502

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