GENERAL INFO

Title: 000206042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H18N2O3
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: -1030.63747015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2332 -1.2434 0.4478 1.3420

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3265 -141.8816 -123.6724 7.8776 -1.3370 -3.7993

JOB |

Energies

Energy Value Units
SCF Done: -1030.63742895 Eh
Zero-point correction 0.322621 Eh
Thermal correction to Energy 0.344417 Eh
Thermal correction to Enthalpy 0.345361 Eh
Thermal correction to Gibbs Free Energy 0.266490 Eh
Sum of electronic and zero-point Energies -1030.314808 Eh
Sum of electronic and thermal Energies -1030.293012 Eh
Sum of electronic and thermal Enthalpies -1030.292068 Eh
Sum of electronic and thermal Free Energies -1030.370939 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1929 -0.7956 1.0624 1.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0403 -123.4094 -142.0318 -3.2495 7.3037 2.0295

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