GENERAL INFO

Title: 000023456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62927
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -803.118174924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1990 1.1026 0.8217 1.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2413 -106.2235 -108.2747 4.9850 1.4748 -2.1500

JOB |

Energies

Energy Value Units
SCF Done: -803.118147172 Eh
Zero-point correction 0.294307 Eh
Thermal correction to Energy 0.312188 Eh
Thermal correction to Enthalpy 0.313132 Eh
Thermal correction to Gibbs Free Energy 0.244962 Eh
Sum of electronic and zero-point Energies -802.823840 Eh
Sum of electronic and thermal Energies -802.805959 Eh
Sum of electronic and thermal Enthalpies -802.805015 Eh
Sum of electronic and thermal Free Energies -802.873186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2347 1.2070 0.6469 1.3894

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8170 -107.0975 -107.7215 4.7836 0.9317 -2.4379

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