GENERAL INFO

Title: 000055153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -975.279053979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1552 -3.3105 -4.6047 6.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4410 -134.7674 -117.2303 -5.7591 -8.5338 -3.2772

JOB |

Energies

Energy Value Units
SCF Done: -975.279054122 Eh
Zero-point correction 0.309006 Eh
Thermal correction to Energy 0.327790 Eh
Thermal correction to Enthalpy 0.328734 Eh
Thermal correction to Gibbs Free Energy 0.258625 Eh
Sum of electronic and zero-point Energies -974.970048 Eh
Sum of electronic and thermal Energies -974.951264 Eh
Sum of electronic and thermal Enthalpies -974.950320 Eh
Sum of electronic and thermal Free Energies -975.020429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5194 2.8841 4.6276 6.4899

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0648 -133.6961 -116.7380 5.3473 7.9538 -3.3433

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