GENERAL INFO

Title: 000218687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129372
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: -902.518411270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2083 -1.0390 -0.0821 4.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2232 -113.2966 -128.4490 -1.8065 2.5837 -1.6421

JOB |

Energies

Energy Value Units
SCF Done: -902.518419195 Eh
Zero-point correction 0.348144 Eh
Thermal correction to Energy 0.367641 Eh
Thermal correction to Enthalpy 0.368585 Eh
Thermal correction to Gibbs Free Energy 0.300075 Eh
Sum of electronic and zero-point Energies -902.170275 Eh
Sum of electronic and thermal Energies -902.150778 Eh
Sum of electronic and thermal Enthalpies -902.149834 Eh
Sum of electronic and thermal Free Energies -902.218344 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1935 1.0932 -0.1202 4.3354

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1411 -113.2256 -128.5141 -2.1454 -2.5046 1.2135

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