GENERAL INFO

Title: 000043807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29137
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: -975.283477486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7477 1.8973 -0.6796 4.2552

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6806 -111.1104 -123.7237 6.2161 1.2728 -1.7474

JOB |

Energies

Energy Value Units
SCF Done: -975.283442821 Eh
Zero-point correction 0.306870 Eh
Thermal correction to Energy 0.326964 Eh
Thermal correction to Enthalpy 0.327909 Eh
Thermal correction to Gibbs Free Energy 0.255918 Eh
Sum of electronic and zero-point Energies -974.976572 Eh
Sum of electronic and thermal Energies -974.956478 Eh
Sum of electronic and thermal Enthalpies -974.955534 Eh
Sum of electronic and thermal Free Energies -975.027525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1867 -0.1796 -0.7384 4.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0610 -118.3224 -122.5397 8.1893 1.3450 3.2349

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