GENERAL INFO

Title: 000285451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O2
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: -957.715918206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.9772 -0.0002 0.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7652 -116.1524 -126.3752 0.0003 1.4765 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -957.715914657 Eh
Zero-point correction 0.362635 Eh
Thermal correction to Energy 0.383209 Eh
Thermal correction to Enthalpy 0.384154 Eh
Thermal correction to Gibbs Free Energy 0.309278 Eh
Sum of electronic and zero-point Energies -957.353280 Eh
Sum of electronic and thermal Energies -957.332705 Eh
Sum of electronic and thermal Enthalpies -957.331761 Eh
Sum of electronic and thermal Free Energies -957.406637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.9772 0.0000 0.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7467 -116.1920 -126.3938 0.0000 -1.4535 -0.0002

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