GENERAL INFO

Title: 000198853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -901.331829627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2809 0.2494 0.5172 1.4037

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3879 -127.0409 -125.0056 5.4308 10.3383 1.3909

JOB |

Energies

Energy Value Units
SCF Done: -901.331801866 Eh
Zero-point correction 0.327233 Eh
Thermal correction to Energy 0.345462 Eh
Thermal correction to Enthalpy 0.346406 Eh
Thermal correction to Gibbs Free Energy 0.277823 Eh
Sum of electronic and zero-point Energies -901.004569 Eh
Sum of electronic and thermal Energies -900.986340 Eh
Sum of electronic and thermal Enthalpies -900.985396 Eh
Sum of electronic and thermal Free Energies -901.053979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2839 -0.5677 -0.0047 1.4039

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9189 -124.2335 -127.7484 -11.9418 0.0708 0.0842

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