GENERAL INFO

Title: 000143335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75689
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: -555.220725066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5819 -2.4394 0.4471 2.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1856 -74.0929 -69.4490 -3.8346 0.7179 1.6844

JOB |

Energies

Energy Value Units
SCF Done: -555.220780474 Eh
Zero-point correction 0.208595 Eh
Thermal correction to Energy 0.219590 Eh
Thermal correction to Enthalpy 0.220534 Eh
Thermal correction to Gibbs Free Energy 0.171307 Eh
Sum of electronic and zero-point Energies -555.012185 Eh
Sum of electronic and thermal Energies -555.001190 Eh
Sum of electronic and thermal Enthalpies -555.000246 Eh
Sum of electronic and thermal Free Energies -555.049474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5629 2.4656 -0.3605 2.9415

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8907 -74.4284 -69.3435 3.6443 -0.6172 1.5304

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