GENERAL INFO

Title: 000190672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114203
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: -1030.58076804 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9090 -1.2215 1.4310 2.6803

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8285 -118.4141 -130.4560 4.9805 -2.2299 -4.8475

JOB |

Energies

Energy Value Units
SCF Done: -1030.58079649 Eh
Zero-point correction 0.322395 Eh
Thermal correction to Energy 0.344076 Eh
Thermal correction to Enthalpy 0.345020 Eh
Thermal correction to Gibbs Free Energy 0.268527 Eh
Sum of electronic and zero-point Energies -1030.258402 Eh
Sum of electronic and thermal Energies -1030.236721 Eh
Sum of electronic and thermal Enthalpies -1030.235776 Eh
Sum of electronic and thermal Free Energies -1030.312270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5999 1.4509 -1.5875 2.6805

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6972 -123.1052 -127.2649 -0.8787 6.1757 -5.4315

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