GENERAL INFO

Title: 000284050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177825
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: -901.319421031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8205 1.4406 2.7040 4.1644

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9628 -114.3687 -122.7773 -1.8645 0.2439 4.3003

JOB |

Energies

Energy Value Units
SCF Done: -901.319412470 Eh
Zero-point correction 0.327931 Eh
Thermal correction to Energy 0.345743 Eh
Thermal correction to Enthalpy 0.346688 Eh
Thermal correction to Gibbs Free Energy 0.280994 Eh
Sum of electronic and zero-point Energies -900.991481 Eh
Sum of electronic and thermal Energies -900.973669 Eh
Sum of electronic and thermal Enthalpies -900.972725 Eh
Sum of electronic and thermal Free Energies -901.038419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2453 -0.6056 -2.5379 4.1641

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5620 -112.6731 -123.4074 1.8568 -1.6124 3.1649

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