GENERAL INFO

Title: 000277040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N2O3
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: -992.520002232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2134 -0.3997 0.2101 1.2947

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1157 -125.0438 -134.9638 44.2636 -6.2852 -0.5107

JOB |

Energies

Energy Value Units
SCF Done: -992.520011432 Eh
Zero-point correction 0.315370 Eh
Thermal correction to Energy 0.335809 Eh
Thermal correction to Enthalpy 0.336753 Eh
Thermal correction to Gibbs Free Energy 0.263884 Eh
Sum of electronic and zero-point Energies -992.204641 Eh
Sum of electronic and thermal Energies -992.184202 Eh
Sum of electronic and thermal Enthalpies -992.183258 Eh
Sum of electronic and thermal Free Energies -992.256127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2107 -0.4445 0.1111 1.2945

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9476 -126.3509 -134.8934 44.4066 0.2732 0.1243

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