GENERAL INFO

Title: 000295261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O3
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: -954.467800926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4381 -6.6844 0.0852 6.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5812 -108.2443 -130.4611 0.9864 -2.9310 -0.4888

JOB |

Energies

Energy Value Units
SCF Done: -954.467812245 Eh
Zero-point correction 0.312691 Eh
Thermal correction to Energy 0.332769 Eh
Thermal correction to Enthalpy 0.333713 Eh
Thermal correction to Gibbs Free Energy 0.262149 Eh
Sum of electronic and zero-point Energies -954.155121 Eh
Sum of electronic and thermal Energies -954.135044 Eh
Sum of electronic and thermal Enthalpies -954.134100 Eh
Sum of electronic and thermal Free Energies -954.205664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4704 6.6828 -0.0031 6.6993

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3945 -108.7891 -130.7136 1.4401 -0.0279 -0.0406

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