GENERAL INFO

Title: 000271422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172064
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: -1030.56859609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8858 -1.9586 -0.1488 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4799 -112.5428 -130.3870 -13.3347 -0.9796 1.6001

JOB |

Energies

Energy Value Units
SCF Done: -1030.56861967 Eh
Zero-point correction 0.323744 Eh
Thermal correction to Energy 0.344589 Eh
Thermal correction to Enthalpy 0.345533 Eh
Thermal correction to Gibbs Free Energy 0.270000 Eh
Sum of electronic and zero-point Energies -1030.244876 Eh
Sum of electronic and thermal Energies -1030.224031 Eh
Sum of electronic and thermal Enthalpies -1030.223086 Eh
Sum of electronic and thermal Free Energies -1030.298619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6464 0.3975 0.5028 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3902 -135.6611 -129.2812 3.2823 -5.5539 -0.0678

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