GENERAL INFO

Title: 000203340
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 1
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: -828.544391968 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4606 -2.3244 0.7134 2.4747

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9423 -118.7501 -115.3009 3.5201 -4.9302 -1.5860

JOB |

Energies

Energy Value Units
SCF Done: -828.544423461 Eh
Zero-point correction 0.364395 Eh
Thermal correction to Energy 0.384525 Eh
Thermal correction to Enthalpy 0.385469 Eh
Thermal correction to Gibbs Free Energy 0.314729 Eh
Sum of electronic and zero-point Energies -828.180029 Eh
Sum of electronic and thermal Energies -828.159899 Eh
Sum of electronic and thermal Enthalpies -828.158955 Eh
Sum of electronic and thermal Free Energies -828.229694 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6473 2.3150 -0.5873 2.4745

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0587 -117.6092 -115.8865 -3.9278 4.2921 -2.0974

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