GENERAL INFO

Title: 000127965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2
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: -903.687213221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3690 0.3857 1.4056 1.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4905 -130.5209 -126.7333 6.3972 0.5211 -3.6941

JOB |

Energies

Energy Value Units
SCF Done: -903.687252944 Eh
Zero-point correction 0.369154 Eh
Thermal correction to Energy 0.390557 Eh
Thermal correction to Enthalpy 0.391502 Eh
Thermal correction to Gibbs Free Energy 0.315679 Eh
Sum of electronic and zero-point Energies -903.318099 Eh
Sum of electronic and thermal Energies -903.296696 Eh
Sum of electronic and thermal Enthalpies -903.295751 Eh
Sum of electronic and thermal Free Energies -903.371574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3754 0.3545 1.4074 1.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4762 -130.1396 -126.8360 7.2340 0.8659 -3.6595

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