GENERAL INFO

Title: 000185133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 N 2 O 3
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: -916.457395803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4965 3.8153 -1.3954 6.0599

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2118 -132.2409 -115.5779 -17.3693 12.1170 -2.4658

JOB |

Energies

Energy Value Units
SCF Done: -916.457389724 Eh
Zero-point correction 0.306502 Eh
Thermal correction to Energy 0.325084 Eh
Thermal correction to Enthalpy 0.326028 Eh
Thermal correction to Gibbs Free Energy 0.258814 Eh
Sum of electronic and zero-point Energies -916.150888 Eh
Sum of electronic and thermal Energies -916.132306 Eh
Sum of electronic and thermal Enthalpies -916.131362 Eh
Sum of electronic and thermal Free Energies -916.198576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5172 -3.8278 -1.2902 6.0598

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9619 -132.2165 -116.0161 -17.3833 -12.2741 2.2957

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