GENERAL INFO

Title: 000058888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 1
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: -828.590767131 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9173 2.9766 0.2956 4.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8487 -119.5688 -121.9738 5.3995 -2.2647 -3.4677

JOB |

Energies

Energy Value Units
SCF Done: -828.590773102 Eh
Zero-point correction 0.367484 Eh
Thermal correction to Energy 0.385498 Eh
Thermal correction to Enthalpy 0.386442 Eh
Thermal correction to Gibbs Free Energy 0.321726 Eh
Sum of electronic and zero-point Energies -828.223289 Eh
Sum of electronic and thermal Energies -828.205275 Eh
Sum of electronic and thermal Enthalpies -828.204331 Eh
Sum of electronic and thermal Free Energies -828.269047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8689 -2.9072 -0.8816 4.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3591 -118.1129 -123.3098 -5.2273 1.4659 -2.8095

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