GENERAL INFO

Title: 000294449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186258
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: -956.568412593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0697 0.2754 0.8511 1.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3189 -110.5141 -132.6589 28.5260 -1.9816 -3.0728

JOB |

Energies

Energy Value Units
SCF Done: -956.568425733 Eh
Zero-point correction 0.336958 Eh
Thermal correction to Energy 0.358458 Eh
Thermal correction to Enthalpy 0.359402 Eh
Thermal correction to Gibbs Free Energy 0.283870 Eh
Sum of electronic and zero-point Energies -956.231468 Eh
Sum of electronic and thermal Energies -956.209968 Eh
Sum of electronic and thermal Enthalpies -956.209023 Eh
Sum of electronic and thermal Free Energies -956.284556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9979 0.3189 0.9198 1.3941

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.2655 -113.5445 -132.2776 28.6173 -3.1682 -2.3014

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