GENERAL INFO

Title: 000297107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189226
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2O2
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: -956.546234926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5521 1.6469 -0.6609 1.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0824 -128.9441 -128.8105 1.9240 -9.2503 12.0887

JOB |

Energies

Energy Value Units
SCF Done: -956.546236672 Eh
Zero-point correction 0.340760 Eh
Thermal correction to Energy 0.361144 Eh
Thermal correction to Enthalpy 0.362088 Eh
Thermal correction to Gibbs Free Energy 0.290690 Eh
Sum of electronic and zero-point Energies -956.205476 Eh
Sum of electronic and thermal Energies -956.185093 Eh
Sum of electronic and thermal Enthalpies -956.184148 Eh
Sum of electronic and thermal Free Energies -956.255547 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1059 -1.3818 -0.5675 1.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7183 -122.6633 -130.7920 3.5968 14.8237 0.8389

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