GENERAL INFO

Title: 000118218
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90336
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 3
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: -953.276907827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6603 1.9199 3.2443 4.1192

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0317 -133.2959 -121.5014 -2.8756 -9.7190 -5.6288

JOB |

Energies

Energy Value Units
SCF Done: -953.276893409 Eh
Zero-point correction 0.290779 Eh
Thermal correction to Energy 0.308709 Eh
Thermal correction to Enthalpy 0.309654 Eh
Thermal correction to Gibbs Free Energy 0.241980 Eh
Sum of electronic and zero-point Energies -952.986115 Eh
Sum of electronic and thermal Energies -952.968184 Eh
Sum of electronic and thermal Enthalpies -952.967240 Eh
Sum of electronic and thermal Free Energies -953.034914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6692 2.0041 3.1884 4.1193

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8495 -133.6656 -121.1057 -2.1736 -9.4761 -5.7782

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