GENERAL INFO

Title: 000253447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155789
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: -954.441912063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6494 4.7128 -5.4379 7.2252

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0085 -125.3893 -125.8961 -8.3170 2.6464 3.4207

JOB |

Energies

Energy Value Units
SCF Done: -954.441896661 Eh
Zero-point correction 0.308666 Eh
Thermal correction to Energy 0.329860 Eh
Thermal correction to Enthalpy 0.330804 Eh
Thermal correction to Gibbs Free Energy 0.254498 Eh
Sum of electronic and zero-point Energies -954.133231 Eh
Sum of electronic and thermal Energies -954.112037 Eh
Sum of electronic and thermal Enthalpies -954.111092 Eh
Sum of electronic and thermal Free Energies -954.187399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1641 7.0508 1.0636 7.2250

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5292 -127.6687 -121.9074 8.7539 -4.4637 -1.7378

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