GENERAL INFO

Title: 000226276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146801
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: -956.651112401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.5001 -0.0002 0.5001

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9706 -103.6162 -136.1690 -0.0112 8.7351 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -956.651082840 Eh
Zero-point correction 0.343601 Eh
Thermal correction to Energy 0.364124 Eh
Thermal correction to Enthalpy 0.365068 Eh
Thermal correction to Gibbs Free Energy 0.291037 Eh
Sum of electronic and zero-point Energies -956.307482 Eh
Sum of electronic and thermal Energies -956.286959 Eh
Sum of electronic and thermal Enthalpies -956.286015 Eh
Sum of electronic and thermal Free Energies -956.360046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5004 -0.0020 0.0000 0.5004

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7335 -131.2876 -132.8534 0.0046 0.0014 -9.6160

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