GENERAL INFO

Title: 000283225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO2
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: -901.336549229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5029 1.4984 -0.6380 2.9861

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4090 -127.1764 -120.9691 -1.7243 -0.0226 -7.9706

JOB |

Energies

Energy Value Units
SCF Done: -901.336519765 Eh
Zero-point correction 0.323497 Eh
Thermal correction to Energy 0.343091 Eh
Thermal correction to Enthalpy 0.344035 Eh
Thermal correction to Gibbs Free Energy 0.274906 Eh
Sum of electronic and zero-point Energies -901.013022 Eh
Sum of electronic and thermal Energies -900.993429 Eh
Sum of electronic and thermal Enthalpies -900.992485 Eh
Sum of electronic and thermal Free Energies -901.061614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3747 1.7646 -0.4014 2.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7659 -123.9478 -124.0716 -0.4098 -0.2395 -8.6484

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