GENERAL INFO

Title: 000201784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121727
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: -916.400589111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6741 0.4346 1.2194 3.8955

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0230 -119.3733 -117.8313 -19.8824 -3.3945 1.2214

JOB |

Energies

Energy Value Units
SCF Done: -916.400592440 Eh
Zero-point correction 0.309351 Eh
Thermal correction to Energy 0.326910 Eh
Thermal correction to Enthalpy 0.327854 Eh
Thermal correction to Gibbs Free Energy 0.262333 Eh
Sum of electronic and zero-point Energies -916.091242 Eh
Sum of electronic and thermal Energies -916.073682 Eh
Sum of electronic and thermal Enthalpies -916.072738 Eh
Sum of electronic and thermal Free Energies -916.138259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6819 -0.4080 1.2041 3.8952

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6379 -120.3360 -118.0124 -19.9058 2.3396 -1.3066

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