GENERAL INFO

Title: 000025727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17474
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: -980.043666702 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9777 0.1778 -2.2533 3.0033

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.9587 -124.7694 -132.6311 1.5560 -3.4596 3.0032

JOB |

Energies

Energy Value Units
SCF Done: -980.043659055 Eh
Zero-point correction 0.397014 Eh
Thermal correction to Energy 0.418632 Eh
Thermal correction to Enthalpy 0.419576 Eh
Thermal correction to Gibbs Free Energy 0.343185 Eh
Sum of electronic and zero-point Energies -979.646645 Eh
Sum of electronic and thermal Energies -979.625028 Eh
Sum of electronic and thermal Enthalpies -979.624083 Eh
Sum of electronic and thermal Free Energies -979.700474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0657 -0.0201 -2.1802 3.0034

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8560 -124.0305 -133.1938 0.7534 -3.7969 1.5407

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