GENERAL INFO

Title: 000091551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59017
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: -555.224949680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5951 -0.5190 -2.3603 3.5461

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6981 -64.0561 -74.0259 4.0556 7.8662 -1.6724

JOB |

Energies

Energy Value Units
SCF Done: -555.224947561 Eh
Zero-point correction 0.207102 Eh
Thermal correction to Energy 0.219087 Eh
Thermal correction to Enthalpy 0.220032 Eh
Thermal correction to Gibbs Free Energy 0.168213 Eh
Sum of electronic and zero-point Energies -555.017845 Eh
Sum of electronic and thermal Energies -555.005860 Eh
Sum of electronic and thermal Enthalpies -555.004916 Eh
Sum of electronic and thermal Free Energies -555.056734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6093 0.3634 2.3740 3.5463

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7498 -64.1813 -74.1356 -1.1196 8.1565 -1.8555

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