GENERAL INFO

Title: 000241998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146632
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: -954.414813679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9166 1.6968 -0.5053 1.9936

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5714 -113.3677 -121.3628 5.7999 0.7310 -6.9273

JOB |

Energies

Energy Value Units
SCF Done: -954.414753516 Eh
Zero-point correction 0.308847 Eh
Thermal correction to Energy 0.328928 Eh
Thermal correction to Enthalpy 0.329872 Eh
Thermal correction to Gibbs Free Energy 0.256401 Eh
Sum of electronic and zero-point Energies -954.105906 Eh
Sum of electronic and thermal Energies -954.085825 Eh
Sum of electronic and thermal Enthalpies -954.084881 Eh
Sum of electronic and thermal Free Energies -954.158352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9480 1.7497 0.1227 1.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1041 -110.3550 -125.0205 -4.7410 1.2140 4.1542

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