GENERAL INFO

Title: 000027763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -707.859666783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4312 0.3873 1.3674 5.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.4647 -63.9263 -96.3928 -1.7271 -2.3986 -6.0600

JOB |

Energies

Energy Value Units
SCF Done: -707.859642164 Eh
Zero-point correction 0.241590 Eh
Thermal correction to Energy 0.256581 Eh
Thermal correction to Enthalpy 0.257526 Eh
Thermal correction to Gibbs Free Energy 0.197791 Eh
Sum of electronic and zero-point Energies -707.618052 Eh
Sum of electronic and thermal Energies -707.603061 Eh
Sum of electronic and thermal Enthalpies -707.602117 Eh
Sum of electronic and thermal Free Energies -707.661851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1540 0.8431 -1.5941 5.4604

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0437 -64.6228 -95.4719 2.1076 -0.2776 8.0508

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