GENERAL INFO

Title: 000210876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O
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: -881.446516712 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2729 -4.4463 1.6722 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7532 -130.4245 -113.1579 0.1700 1.4423 2.0747

JOB |

Energies

Energy Value Units
SCF Done: -881.446539352 Eh
Zero-point correction 0.338427 Eh
Thermal correction to Energy 0.356368 Eh
Thermal correction to Enthalpy 0.357312 Eh
Thermal correction to Gibbs Free Energy 0.291097 Eh
Sum of electronic and zero-point Energies -881.108112 Eh
Sum of electronic and thermal Energies -881.090172 Eh
Sum of electronic and thermal Enthalpies -881.089228 Eh
Sum of electronic and thermal Free Energies -881.155442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3700 4.6635 0.8654 4.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5153 -128.0813 -116.1707 0.5300 -1.2248 -6.8059

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