GENERAL INFO

Title: 000201076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119764
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: -980.022255968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6800 0.5914 2.5745 3.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6130 -128.4952 -128.3543 4.4641 2.5692 -5.2210

JOB |

Energies

Energy Value Units
SCF Done: -980.022013967 Eh
Zero-point correction 0.398467 Eh
Thermal correction to Energy 0.418947 Eh
Thermal correction to Enthalpy 0.419892 Eh
Thermal correction to Gibbs Free Energy 0.351658 Eh
Sum of electronic and zero-point Energies -979.623547 Eh
Sum of electronic and thermal Energies -979.603066 Eh
Sum of electronic and thermal Enthalpies -979.602122 Eh
Sum of electronic and thermal Free Energies -979.670356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5908 -0.4043 -2.6657 3.1305

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9875 -128.7633 -128.4891 -4.2823 -2.8392 -5.0108

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