GENERAL INFO

Title: 000277249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174060
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: -957.863545161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1520 5.2471 1.6882 5.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4628 -128.2392 -130.5745 4.6100 2.2431 4.5067

JOB |

Energies

Energy Value Units
SCF Done: -957.863574978 Eh
Zero-point correction 0.367362 Eh
Thermal correction to Energy 0.387489 Eh
Thermal correction to Enthalpy 0.388433 Eh
Thermal correction to Gibbs Free Energy 0.318234 Eh
Sum of electronic and zero-point Energies -957.496213 Eh
Sum of electronic and thermal Energies -957.476086 Eh
Sum of electronic and thermal Enthalpies -957.475142 Eh
Sum of electronic and thermal Free Energies -957.545341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1372 5.2960 1.5487 5.9172

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5018 -127.9696 -130.6830 5.9889 2.3872 4.6379

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