GENERAL INFO

Title: 000211517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2O2
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: -804.365692447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4389 -3.8882 -0.8876 5.2661

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6790 -120.3492 -97.2692 8.3733 -8.2068 -3.5100

JOB |

Energies

Energy Value Units
SCF Done: -804.365771121 Eh
Zero-point correction 0.319296 Eh
Thermal correction to Energy 0.337459 Eh
Thermal correction to Enthalpy 0.338403 Eh
Thermal correction to Gibbs Free Energy 0.272065 Eh
Sum of electronic and zero-point Energies -804.046475 Eh
Sum of electronic and thermal Energies -804.028312 Eh
Sum of electronic and thermal Enthalpies -804.027368 Eh
Sum of electronic and thermal Free Energies -804.093706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6678 5.1536 -0.8537 5.2663

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1074 -108.1874 -99.0965 12.3716 8.1418 4.9323

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