GENERAL INFO

Title: 000269823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -801.983908122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0348 -2.2170 2.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0042 -114.2157 -107.4090 26.7660 -0.4142 0.1286

JOB |

Energies

Energy Value Units
SCF Done: -801.983904813 Eh
Zero-point correction 0.272050 Eh
Thermal correction to Energy 0.290349 Eh
Thermal correction to Enthalpy 0.291294 Eh
Thermal correction to Gibbs Free Energy 0.222046 Eh
Sum of electronic and zero-point Energies -801.711855 Eh
Sum of electronic and thermal Energies -801.693555 Eh
Sum of electronic and thermal Enthalpies -801.692611 Eh
Sum of electronic and thermal Free Energies -801.761859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -0.0051 2.2172 2.2172

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1053 -113.1167 -107.7654 -27.2613 -0.0585 -0.0343

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