GENERAL INFO

Title: 000090695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 2 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: -955.390745979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1208 1.2342 1.4747 1.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5823 -154.6922 -123.4624 10.0394 6.9734 -0.3388

JOB |

Energies

Energy Value Units
SCF Done: -955.390677594 Eh
Zero-point correction 0.318979 Eh
Thermal correction to Energy 0.339344 Eh
Thermal correction to Enthalpy 0.340288 Eh
Thermal correction to Gibbs Free Energy 0.265313 Eh
Sum of electronic and zero-point Energies -955.071698 Eh
Sum of electronic and thermal Energies -955.051334 Eh
Sum of electronic and thermal Enthalpies -955.050389 Eh
Sum of electronic and thermal Free Energies -955.125365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0731 -1.3241 -1.3974 1.9265

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7972 -155.6760 -123.3978 -8.1774 -6.6043 1.2536

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