GENERAL INFO

Title: 000223312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N2O2
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: -959.013614015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 1.6254 0.0008 1.6254

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5458 -123.7772 -110.4956 0.0166 -11.8892 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -959.013627880 Eh
Zero-point correction 0.384046 Eh
Thermal correction to Energy 0.407558 Eh
Thermal correction to Enthalpy 0.408502 Eh
Thermal correction to Gibbs Free Energy 0.330524 Eh
Sum of electronic and zero-point Energies -958.629582 Eh
Sum of electronic and thermal Energies -958.606070 Eh
Sum of electronic and thermal Enthalpies -958.605126 Eh
Sum of electronic and thermal Free Energies -958.683104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 -1.6255 0.0028 1.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.8832 -123.6496 -112.1588 0.0315 13.2390 -0.0147

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