GENERAL INFO

Title: 000101573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82603
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: -903.667334793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0768 -0.0851 1.1966 1.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1046 -126.3176 -111.6251 2.9788 3.1489 -7.0298

JOB |

Energies

Energy Value Units
SCF Done: -903.667352023 Eh
Zero-point correction 0.368847 Eh
Thermal correction to Energy 0.389921 Eh
Thermal correction to Enthalpy 0.390865 Eh
Thermal correction to Gibbs Free Energy 0.315297 Eh
Sum of electronic and zero-point Energies -903.298506 Eh
Sum of electronic and thermal Energies -903.277431 Eh
Sum of electronic and thermal Enthalpies -903.276487 Eh
Sum of electronic and thermal Free Energies -903.352055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9539 0.0375 -1.2990 1.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6695 -127.0513 -112.1563 -2.2305 3.8064 7.2935

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