GENERAL INFO

Title: 000207814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123322
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: -669.396497146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1896 -3.1598 0.3653 3.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2427 -90.7798 -84.9111 3.6668 4.6603 -1.6958

JOB |

Energies

Energy Value Units
SCF Done: -669.396483071 Eh
Zero-point correction 0.224251 Eh
Thermal correction to Energy 0.237674 Eh
Thermal correction to Enthalpy 0.238618 Eh
Thermal correction to Gibbs Free Energy 0.184380 Eh
Sum of electronic and zero-point Energies -669.172232 Eh
Sum of electronic and thermal Energies -669.158810 Eh
Sum of electronic and thermal Enthalpies -669.157865 Eh
Sum of electronic and thermal Free Energies -669.212103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 -3.1363 -0.0115 3.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8698 -91.8623 -86.6427 -1.0531 3.6380 3.6217

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