GENERAL INFO

Title: 000290639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182474
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16N2O2
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: -878.058675774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0101 -3.3435 -2.4675 4.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1443 -110.3054 -126.2460 15.8820 8.2287 -9.2686

JOB |

Energies

Energy Value Units
SCF Done: -878.058646741 Eh
Zero-point correction 0.283700 Eh
Thermal correction to Energy 0.302822 Eh
Thermal correction to Enthalpy 0.303766 Eh
Thermal correction to Gibbs Free Energy 0.234296 Eh
Sum of electronic and zero-point Energies -877.774946 Eh
Sum of electronic and thermal Energies -877.755825 Eh
Sum of electronic and thermal Enthalpies -877.754881 Eh
Sum of electronic and thermal Free Energies -877.824351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2456 3.6919 -1.8912 4.1553

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2367 -111.6132 -121.9630 18.1123 -7.3838 9.6349

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