GENERAL INFO

Title: 000268284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO
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: -829.809946704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5244 -3.6412 -1.4264 3.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9491 -130.1383 -127.0409 -1.5922 0.0553 -2.4415

JOB |

Energies

Energy Value Units
SCF Done: -829.809807622 Eh
Zero-point correction 0.388312 Eh
Thermal correction to Energy 0.409304 Eh
Thermal correction to Enthalpy 0.410248 Eh
Thermal correction to Gibbs Free Energy 0.335657 Eh
Sum of electronic and zero-point Energies -829.421496 Eh
Sum of electronic and thermal Energies -829.400504 Eh
Sum of electronic and thermal Enthalpies -829.399560 Eh
Sum of electronic and thermal Free Energies -829.474151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1425 -3.4453 1.5463 3.9454

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4640 -123.3023 -127.2010 11.1594 -1.6664 2.0042

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