GENERAL INFO

Title: 000215970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2
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: -841.266622725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5065 -0.4501 1.0951 4.6594

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0575 -94.6348 -116.4613 -15.3121 -2.9877 0.3711

JOB |

Energies

Energy Value Units
SCF Done: -841.266616398 Eh
Zero-point correction 0.303716 Eh
Thermal correction to Energy 0.321250 Eh
Thermal correction to Enthalpy 0.322194 Eh
Thermal correction to Gibbs Free Energy 0.257866 Eh
Sum of electronic and zero-point Energies -840.962901 Eh
Sum of electronic and thermal Energies -840.945366 Eh
Sum of electronic and thermal Enthalpies -840.944422 Eh
Sum of electronic and thermal Free Energies -841.008750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4943 -0.4897 1.1278 4.6595

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8676 -94.8205 -116.4621 -15.5844 -3.3269 1.1921

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