GENERAL INFO

Title: 000288075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184438
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: -957.794140160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1123 -0.4919 2.6177 2.6658

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4895 -126.9384 -124.2811 -3.3811 2.2916 -2.7758

JOB |

Energies

Energy Value Units
SCF Done: -957.794227640 Eh
Zero-point correction 0.362465 Eh
Thermal correction to Energy 0.384161 Eh
Thermal correction to Enthalpy 0.385105 Eh
Thermal correction to Gibbs Free Energy 0.309659 Eh
Sum of electronic and zero-point Energies -957.431763 Eh
Sum of electronic and thermal Energies -957.410067 Eh
Sum of electronic and thermal Enthalpies -957.409123 Eh
Sum of electronic and thermal Free Energies -957.484568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0666 -0.6354 -2.5877 2.6654

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7439 -126.0840 -124.9253 4.7089 1.4287 2.6391

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