GENERAL INFO

Title: 000168226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103132
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -981.283673146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2312 -0.1436 0.1643 3.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.8177 -125.8718 -133.2212 -2.8988 15.0835 0.0227

JOB |

Energies

Energy Value Units
SCF Done: -981.283646836 Eh
Zero-point correction 0.420941 Eh
Thermal correction to Energy 0.442804 Eh
Thermal correction to Enthalpy 0.443748 Eh
Thermal correction to Gibbs Free Energy 0.369057 Eh
Sum of electronic and zero-point Energies -980.862706 Eh
Sum of electronic and thermal Energies -980.840843 Eh
Sum of electronic and thermal Enthalpies -980.839899 Eh
Sum of electronic and thermal Free Energies -980.914589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2345 0.0948 -0.1353 3.2387

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0877 -125.9597 -133.5234 3.2196 -15.7211 0.0699

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