GENERAL INFO

Title: 000256773
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162313
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: -1030.49654683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4902 0.3523 1.0582 1.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9844 -138.0832 -119.7903 -3.6856 -2.1169 -0.6015

JOB |

Energies

Energy Value Units
SCF Done: -1030.49655899 Eh
Zero-point correction 0.324713 Eh
Thermal correction to Energy 0.343532 Eh
Thermal correction to Enthalpy 0.344476 Eh
Thermal correction to Gibbs Free Energy 0.275310 Eh
Sum of electronic and zero-point Energies -1030.171846 Eh
Sum of electronic and thermal Energies -1030.153027 Eh
Sum of electronic and thermal Enthalpies -1030.152083 Eh
Sum of electronic and thermal Free Energies -1030.221249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4972 1.0738 -0.2901 1.2183

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0992 -119.9030 -137.9502 -2.2418 3.5312 1.7529

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