GENERAL INFO

Title: 000006717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 2
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: -878.108806056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9649 -0.9172 0.1902 3.1094

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0141 -101.8657 -123.7430 -6.9092 -5.7288 0.9294

JOB |

Energies

Energy Value Units
SCF Done: -878.108802762 Eh
Zero-point correction 0.288072 Eh
Thermal correction to Energy 0.304606 Eh
Thermal correction to Enthalpy 0.305550 Eh
Thermal correction to Gibbs Free Energy 0.243608 Eh
Sum of electronic and zero-point Energies -877.820731 Eh
Sum of electronic and thermal Energies -877.804197 Eh
Sum of electronic and thermal Enthalpies -877.803253 Eh
Sum of electronic and thermal Free Energies -877.865195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9760 0.8711 -0.2292 3.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9278 -102.1065 -123.8016 7.0597 5.4157 0.0383

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