GENERAL INFO

Title: 000027566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 1
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: -802.909552068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2400 -0.4922 -0.5103 4.2988

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2075 -106.1020 -114.8997 -3.2053 0.8328 0.6339

JOB |

Energies

Energy Value Units
SCF Done: -802.909554774 Eh
Zero-point correction 0.280532 Eh
Thermal correction to Energy 0.297352 Eh
Thermal correction to Enthalpy 0.298296 Eh
Thermal correction to Gibbs Free Energy 0.235293 Eh
Sum of electronic and zero-point Energies -802.629022 Eh
Sum of electronic and thermal Energies -802.612202 Eh
Sum of electronic and thermal Enthalpies -802.611258 Eh
Sum of electronic and thermal Free Energies -802.674262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2245 0.5214 0.6029 4.2991

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9928 -106.2274 -114.7543 3.1030 -1.7113 0.8121

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