GENERAL INFO

Title: 000086403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53645
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: -953.191213149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0777 2.7043 -1.2718 2.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8897 -102.9092 -120.9426 -9.2108 4.4913 -1.8719

JOB |

Energies

Energy Value Units
SCF Done: -953.191168837 Eh
Zero-point correction 0.286624 Eh
Thermal correction to Energy 0.306876 Eh
Thermal correction to Enthalpy 0.307820 Eh
Thermal correction to Gibbs Free Energy 0.233657 Eh
Sum of electronic and zero-point Energies -952.904545 Eh
Sum of electronic and thermal Energies -952.884293 Eh
Sum of electronic and thermal Enthalpies -952.883349 Eh
Sum of electronic and thermal Free Energies -952.957512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4344 -2.6663 -1.2800 2.9894

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4072 -105.7010 -120.5189 -9.4620 -4.8270 1.6633

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