GENERAL INFO

Title: 000115153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93938
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: -878.107823949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5581 1.0521 -5.1374 6.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2631 -106.0381 -126.8868 1.0053 19.2593 3.4319

JOB |

Energies

Energy Value Units
SCF Done: -878.107831609 Eh
Zero-point correction 0.286282 Eh
Thermal correction to Energy 0.303676 Eh
Thermal correction to Enthalpy 0.304620 Eh
Thermal correction to Gibbs Free Energy 0.241467 Eh
Sum of electronic and zero-point Energies -877.821549 Eh
Sum of electronic and thermal Energies -877.804155 Eh
Sum of electronic and thermal Enthalpies -877.803211 Eh
Sum of electronic and thermal Free Energies -877.866364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4240 1.1967 -5.1967 6.3373

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1565 -106.1308 -127.6865 1.3165 18.1870 4.5916

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