GENERAL INFO

Title: 000181242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 N 2 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: -840.060695389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6016 4.1895 0.7735 5.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3473 -106.2645 -112.1607 0.9368 -4.6307 -0.1932

JOB |

Energies

Energy Value Units
SCF Done: -840.060663760 Eh
Zero-point correction 0.280028 Eh
Thermal correction to Energy 0.297606 Eh
Thermal correction to Enthalpy 0.298550 Eh
Thermal correction to Gibbs Free Energy 0.233076 Eh
Sum of electronic and zero-point Energies -839.780636 Eh
Sum of electronic and thermal Energies -839.763058 Eh
Sum of electronic and thermal Enthalpies -839.762114 Eh
Sum of electronic and thermal Free Energies -839.827588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4121 4.3416 -0.7948 5.5788

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0858 -106.3852 -112.3125 -0.9715 -4.4107 0.1624

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