GENERAL INFO

Title: 000018666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -709.870485737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1808 -1.1724 -1.9363 2.5530

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3893 -85.1927 -100.6211 -6.8301 -7.3992 3.4468

JOB |

Energies

Energy Value Units
SCF Done: -709.870478692 Eh
Zero-point correction 0.275453 Eh
Thermal correction to Energy 0.291269 Eh
Thermal correction to Enthalpy 0.292213 Eh
Thermal correction to Gibbs Free Energy 0.228648 Eh
Sum of electronic and zero-point Energies -709.595026 Eh
Sum of electronic and thermal Energies -709.579210 Eh
Sum of electronic and thermal Enthalpies -709.578265 Eh
Sum of electronic and thermal Free Energies -709.641831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4082 -0.8504 -1.9529 2.5535

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9218 -87.9427 -100.5789 -4.7381 -7.8279 2.0887

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