GENERAL INFO

Title: 000151351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 1 O 1
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: -830.921727145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8456 -1.8015 -2.6313 4.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1972 -119.7121 -122.3085 6.7541 0.4978 3.3287

JOB |

Energies

Energy Value Units
SCF Done: -830.921798446 Eh
Zero-point correction 0.406886 Eh
Thermal correction to Energy 0.429582 Eh
Thermal correction to Enthalpy 0.430526 Eh
Thermal correction to Gibbs Free Energy 0.351088 Eh
Sum of electronic and zero-point Energies -830.514913 Eh
Sum of electronic and thermal Energies -830.492217 Eh
Sum of electronic and thermal Enthalpies -830.491273 Eh
Sum of electronic and thermal Free Energies -830.570710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9170 1.9085 2.4735 4.2743

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3377 -118.8436 -123.0115 -6.7500 0.6313 2.9035

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