GENERAL INFO

Title: 000099505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -707.484720457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4886 -0.6316 1.2536 1.4863

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7145 -87.1382 -94.0964 5.1025 -1.1844 1.0413

JOB |

Energies

Energy Value Units
SCF Done: -707.484690442 Eh
Zero-point correction 0.231228 Eh
Thermal correction to Energy 0.245306 Eh
Thermal correction to Enthalpy 0.246250 Eh
Thermal correction to Gibbs Free Energy 0.188935 Eh
Sum of electronic and zero-point Energies -707.253463 Eh
Sum of electronic and thermal Energies -707.239385 Eh
Sum of electronic and thermal Enthalpies -707.238441 Eh
Sum of electronic and thermal Free Energies -707.295756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5314 -0.7484 1.1689 1.4862

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4222 -87.8764 -93.8510 4.8807 -0.2451 1.8913

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