GENERAL INFO

Title: 000045692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31666
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: -555.251852480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4830 -1.7487 -0.5940 4.8485

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2850 -65.5495 -70.5338 7.4898 3.7848 5.8749

JOB |

Energies

Energy Value Units
SCF Done: -555.251875493 Eh
Zero-point correction 0.205057 Eh
Thermal correction to Energy 0.217749 Eh
Thermal correction to Enthalpy 0.218693 Eh
Thermal correction to Gibbs Free Energy 0.166401 Eh
Sum of electronic and zero-point Energies -555.046819 Eh
Sum of electronic and thermal Energies -555.034127 Eh
Sum of electronic and thermal Enthalpies -555.033183 Eh
Sum of electronic and thermal Free Energies -555.085475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4385 -1.9500 -0.0149 4.8480

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5602 -62.5217 -74.3537 -9.5239 -0.0491 -0.0025

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