GENERAL INFO

Title: 000161210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101771
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -726.820821771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1939 -5.0324 1.6289 5.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4681 -98.9372 -104.8343 1.1949 -7.2312 2.7412

JOB |

Energies

Energy Value Units
SCF Done: -726.820779681 Eh
Zero-point correction 0.268995 Eh
Thermal correction to Energy 0.284486 Eh
Thermal correction to Enthalpy 0.285431 Eh
Thermal correction to Gibbs Free Energy 0.225677 Eh
Sum of electronic and zero-point Energies -726.551784 Eh
Sum of electronic and thermal Energies -726.536293 Eh
Sum of electronic and thermal Enthalpies -726.535349 Eh
Sum of electronic and thermal Free Energies -726.595103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1857 5.2616 0.5550 5.4220

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1791 -100.2598 -103.7393 2.5887 6.9295 -3.8104

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