GENERAL INFO

Title: 000190680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -1030.57408954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6854 -1.2783 1.2151 2.4395

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1897 -115.4767 -131.3525 -2.1281 2.9055 -7.5006

JOB |

Energies

Energy Value Units
SCF Done: -1030.57416252 Eh
Zero-point correction 0.323671 Eh
Thermal correction to Energy 0.344761 Eh
Thermal correction to Enthalpy 0.345705 Eh
Thermal correction to Gibbs Free Energy 0.270698 Eh
Sum of electronic and zero-point Energies -1030.250491 Eh
Sum of electronic and thermal Energies -1030.229401 Eh
Sum of electronic and thermal Enthalpies -1030.228457 Eh
Sum of electronic and thermal Free Energies -1030.303465 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0666 1.6964 -1.3921 2.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2261 -119.8456 -127.9336 0.7138 -7.3897 -7.2819

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