GENERAL INFO

Title: 000010074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 1 O 3
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: -900.279590722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8714 3.4409 -4.2509 5.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5129 -119.6994 -107.7203 -16.0697 8.8465 9.1680

JOB |

Energies

Energy Value Units
SCF Done: -900.279627151 Eh
Zero-point correction 0.318446 Eh
Thermal correction to Energy 0.336076 Eh
Thermal correction to Enthalpy 0.337020 Eh
Thermal correction to Gibbs Free Energy 0.273522 Eh
Sum of electronic and zero-point Energies -899.961181 Eh
Sum of electronic and thermal Energies -899.943551 Eh
Sum of electronic and thermal Enthalpies -899.942607 Eh
Sum of electronic and thermal Free Energies -900.006105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7581 3.7161 -4.0365 5.5388

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1304 -126.4242 -105.9808 -19.1290 3.8590 7.9057

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