GENERAL INFO

Title: 000019375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -745.527389579 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7610 -0.5643 1.5595 1.8247

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0810 -90.1376 -96.0765 3.8786 0.2625 -8.6215

JOB |

Energies

Energy Value Units
SCF Done: -745.527429922 Eh
Zero-point correction 0.235882 Eh
Thermal correction to Energy 0.250610 Eh
Thermal correction to Enthalpy 0.251554 Eh
Thermal correction to Gibbs Free Energy 0.191947 Eh
Sum of electronic and zero-point Energies -745.291547 Eh
Sum of electronic and thermal Energies -745.276820 Eh
Sum of electronic and thermal Enthalpies -745.275876 Eh
Sum of electronic and thermal Free Energies -745.335483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7108 0.5353 1.5933 1.8250

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4289 -89.9100 -95.9730 3.9606 -0.4447 8.3385

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