GENERAL INFO

Title: 000040574
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 3
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: -980.058085987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6832 -0.5961 -3.1895 3.6553

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4062 -129.4690 -131.0246 3.1317 -9.1039 1.5295

JOB |

Energies

Energy Value Units
SCF Done: -980.058091662 Eh
Zero-point correction 0.399907 Eh
Thermal correction to Energy 0.420920 Eh
Thermal correction to Enthalpy 0.421864 Eh
Thermal correction to Gibbs Free Energy 0.350103 Eh
Sum of electronic and zero-point Energies -979.658185 Eh
Sum of electronic and thermal Energies -979.637172 Eh
Sum of electronic and thermal Enthalpies -979.636228 Eh
Sum of electronic and thermal Free Energies -979.707988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7063 -0.5609 -3.1835 3.6552

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2043 -129.4169 -131.0800 3.4658 -8.8223 1.5799

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