GENERAL INFO

Title: 000018652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13379
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: -555.202547524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2624 -4.1823 -0.6477 4.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0248 -69.0675 -72.7276 -5.7092 0.3764 -0.1699

JOB |

Energies

Energy Value Units
SCF Done: -555.202545497 Eh
Zero-point correction 0.206117 Eh
Thermal correction to Energy 0.218729 Eh
Thermal correction to Enthalpy 0.219673 Eh
Thermal correction to Gibbs Free Energy 0.167622 Eh
Sum of electronic and zero-point Energies -554.996428 Eh
Sum of electronic and thermal Energies -554.983816 Eh
Sum of electronic and thermal Enthalpies -554.982872 Eh
Sum of electronic and thermal Free Energies -555.034924 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4011 4.1054 0.8282 4.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3225 -68.2291 -72.5682 5.6563 -0.2089 0.5123

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