GENERAL INFO

Title: 000037610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -708.692187673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0237 3.2143 0.3368 3.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9860 -92.1903 -98.2355 -11.0702 -1.5980 0.3606

JOB |

Energies

Energy Value Units
SCF Done: -708.692187441 Eh
Zero-point correction 0.251960 Eh
Thermal correction to Energy 0.267452 Eh
Thermal correction to Enthalpy 0.268396 Eh
Thermal correction to Gibbs Free Energy 0.207728 Eh
Sum of electronic and zero-point Energies -708.440227 Eh
Sum of electronic and thermal Energies -708.424736 Eh
Sum of electronic and thermal Enthalpies -708.423791 Eh
Sum of electronic and thermal Free Energies -708.484459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0329 3.2310 0.0834 3.2322

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6140 -92.5971 -98.2394 -10.6091 -0.9389 -0.0508

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