GENERAL INFO

Title: 000144618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 1
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: -594.222740420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7942 0.0000 -1.1314 2.1211

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8311 -70.2842 -82.2837 0.0002 7.6058 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -594.222790376 Eh
Zero-point correction 0.222682 Eh
Thermal correction to Energy 0.233385 Eh
Thermal correction to Enthalpy 0.234329 Eh
Thermal correction to Gibbs Free Energy 0.187127 Eh
Sum of electronic and zero-point Energies -594.000108 Eh
Sum of electronic and thermal Energies -593.989405 Eh
Sum of electronic and thermal Enthalpies -593.988461 Eh
Sum of electronic and thermal Free Energies -594.035663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.8565 1.0267 2.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2832 -86.9900 -83.1853 -0.0002 -0.0001 -7.8493

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