GENERAL INFO

Title: 000210676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126972
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: -954.445392590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0621 -2.9894 0.2127 3.1796

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3537 -116.9845 -124.2619 -9.0483 10.5016 -1.8800

JOB |

Energies

Energy Value Units
SCF Done: -954.445381314 Eh
Zero-point correction 0.313084 Eh
Thermal correction to Energy 0.332217 Eh
Thermal correction to Enthalpy 0.333161 Eh
Thermal correction to Gibbs Free Energy 0.263976 Eh
Sum of electronic and zero-point Energies -954.132297 Eh
Sum of electronic and thermal Energies -954.113164 Eh
Sum of electronic and thermal Enthalpies -954.112220 Eh
Sum of electronic and thermal Free Energies -954.181406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0328 3.0074 -0.0034 3.1798

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3073 -116.9747 -124.6367 -10.0029 -9.6073 1.2998

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