GENERAL INFO

Title: 000056715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36316
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: -980.019844543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7691 -2.5236 -1.0083 2.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1810 -133.6992 -133.4365 0.1494 -0.9295 -7.8191

JOB |

Energies

Energy Value Units
SCF Done: -980.019812927 Eh
Zero-point correction 0.397276 Eh
Thermal correction to Energy 0.419018 Eh
Thermal correction to Enthalpy 0.419962 Eh
Thermal correction to Gibbs Free Energy 0.344977 Eh
Sum of electronic and zero-point Energies -979.622537 Eh
Sum of electronic and thermal Energies -979.600795 Eh
Sum of electronic and thermal Enthalpies -979.599851 Eh
Sum of electronic and thermal Free Energies -979.674836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7782 -2.6522 -0.5803 2.8243

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0569 -136.3751 -130.9167 -0.0577 -0.8434 -7.3171

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