GENERAL INFO

Title: 000051168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32472
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: -670.309728153 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2771 0.4680 0.9856 5.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2366 -84.5220 -94.3460 5.3182 4.6737 2.8641

JOB |

Energies

Energy Value Units
SCF Done: -670.309705840 Eh
Zero-point correction 0.228533 Eh
Thermal correction to Energy 0.243173 Eh
Thermal correction to Enthalpy 0.244118 Eh
Thermal correction to Gibbs Free Energy 0.186042 Eh
Sum of electronic and zero-point Energies -670.081173 Eh
Sum of electronic and thermal Energies -670.066532 Eh
Sum of electronic and thermal Enthalpies -670.065588 Eh
Sum of electronic and thermal Free Energies -670.123664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2683 0.9410 0.6288 5.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2269 -84.2465 -94.9873 7.2622 2.4202 -1.3085

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