GENERAL INFO

Title: 000181559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106094
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -670.325653288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5756 -0.7290 0.3287 0.9853

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4427 -83.3930 -92.5131 1.0052 4.6687 -3.7217

JOB |

Energies

Energy Value Units
SCF Done: -670.325643128 Eh
Zero-point correction 0.229720 Eh
Thermal correction to Energy 0.244059 Eh
Thermal correction to Enthalpy 0.245003 Eh
Thermal correction to Gibbs Free Energy 0.185447 Eh
Sum of electronic and zero-point Energies -670.095923 Eh
Sum of electronic and thermal Energies -670.081584 Eh
Sum of electronic and thermal Enthalpies -670.080640 Eh
Sum of electronic and thermal Free Energies -670.140196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6269 -0.7594 0.0400 0.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8953 -82.0741 -94.3479 -0.4422 3.9597 0.0801

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