GENERAL INFO

Title: 000273667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO2
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: -902.548572440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0114 3.2079 -0.5636 5.1672

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8334 -127.0362 -121.7768 0.8410 3.5937 6.2029

JOB |

Energies

Energy Value Units
SCF Done: -902.548470383 Eh
Zero-point correction 0.351053 Eh
Thermal correction to Energy 0.369126 Eh
Thermal correction to Enthalpy 0.370070 Eh
Thermal correction to Gibbs Free Energy 0.305975 Eh
Sum of electronic and zero-point Energies -902.197417 Eh
Sum of electronic and thermal Energies -902.179344 Eh
Sum of electronic and thermal Enthalpies -902.178400 Eh
Sum of electronic and thermal Free Energies -902.242496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8061 -3.4763 -0.3560 5.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1997 -126.1093 -123.0428 2.1548 -4.7032 -5.9478

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