GENERAL INFO

Title: 000004994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2995
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: -555.251747093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7970 2.2269 -2.4445 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6797 -81.8716 -65.3978 -9.6242 4.4169 -4.1482

JOB |

Energies

Energy Value Units
SCF Done: -555.251709574 Eh
Zero-point correction 0.205960 Eh
Thermal correction to Energy 0.218365 Eh
Thermal correction to Enthalpy 0.219309 Eh
Thermal correction to Gibbs Free Energy 0.167473 Eh
Sum of electronic and zero-point Energies -555.045750 Eh
Sum of electronic and thermal Energies -555.033344 Eh
Sum of electronic and thermal Enthalpies -555.032400 Eh
Sum of electronic and thermal Free Energies -555.084237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2129 3.6978 0.6678 3.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6712 -63.8557 -82.2365 -0.6512 -0.1201 10.8710

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