GENERAL INFO

Title: 000240167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152684
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: -957.837608397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8092 4.7770 0.2505 5.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7134 -115.0655 -138.4597 9.6604 1.1731 1.3633

JOB |

Energies

Energy Value Units
SCF Done: -957.837605729 Eh
Zero-point correction 0.363275 Eh
Thermal correction to Energy 0.385448 Eh
Thermal correction to Enthalpy 0.386392 Eh
Thermal correction to Gibbs Free Energy 0.310391 Eh
Sum of electronic and zero-point Energies -957.474331 Eh
Sum of electronic and thermal Energies -957.452158 Eh
Sum of electronic and thermal Enthalpies -957.451214 Eh
Sum of electronic and thermal Free Energies -957.527215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0984 4.6019 0.0223 5.5478

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0246 -116.3578 -138.5500 -9.3746 -0.0843 0.0143

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