GENERAL INFO

Title: 000060234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -762.724174720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 -3.8052 -0.0259 3.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8347 -88.9439 -109.3432 -0.0070 0.0409 0.2712

JOB |

Energies

Energy Value Units
SCF Done: -762.724175083 Eh
Zero-point correction 0.245321 Eh
Thermal correction to Energy 0.261577 Eh
Thermal correction to Enthalpy 0.262522 Eh
Thermal correction to Gibbs Free Energy 0.200202 Eh
Sum of electronic and zero-point Energies -762.478854 Eh
Sum of electronic and thermal Energies -762.462598 Eh
Sum of electronic and thermal Enthalpies -762.461654 Eh
Sum of electronic and thermal Free Energies -762.523973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0035 3.8052 -0.0145 3.8052

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8346 -89.4154 -109.3467 0.0004 -0.0398 0.0628

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