GENERAL INFO

Title: 000201992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121473
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: -980.026137249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3653 -0.5054 0.9574 3.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.0386 -125.6187 -130.0360 5.5071 1.9607 -1.6594

JOB |

Energies

Energy Value Units
SCF Done: -980.026104773 Eh
Zero-point correction 0.398938 Eh
Thermal correction to Energy 0.419236 Eh
Thermal correction to Enthalpy 0.420180 Eh
Thermal correction to Gibbs Free Energy 0.352574 Eh
Sum of electronic and zero-point Energies -979.627167 Eh
Sum of electronic and thermal Energies -979.606869 Eh
Sum of electronic and thermal Enthalpies -979.605925 Eh
Sum of electronic and thermal Free Energies -979.673531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3205 -0.0239 -1.2108 3.5344

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1332 -127.1109 -129.7844 -4.7016 0.0962 2.6656

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