GENERAL INFO

Title: 000201901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -669.412882202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1691 0.9889 -0.3644 3.3398

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4863 -84.3582 -85.1206 5.9902 -5.3159 4.4963

JOB |

Energies

Energy Value Units
SCF Done: -669.412870551 Eh
Zero-point correction 0.226300 Eh
Thermal correction to Energy 0.238857 Eh
Thermal correction to Enthalpy 0.239801 Eh
Thermal correction to Gibbs Free Energy 0.185116 Eh
Sum of electronic and zero-point Energies -669.186570 Eh
Sum of electronic and thermal Energies -669.174014 Eh
Sum of electronic and thermal Enthalpies -669.173070 Eh
Sum of electronic and thermal Free Energies -669.227754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2411 0.5907 0.5475 3.3397

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2516 -82.8827 -86.0586 -4.0485 -6.5711 -3.9886

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