GENERAL INFO

Title: 000058828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38109
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -977.579028841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5327 -1.5035 3.5601 4.6206

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5975 -116.6823 -126.0898 2.7808 1.7655 -4.1657

JOB |

Energies

Energy Value Units
SCF Done: -977.579026100 Eh
Zero-point correction 0.350852 Eh
Thermal correction to Energy 0.371180 Eh
Thermal correction to Enthalpy 0.372124 Eh
Thermal correction to Gibbs Free Energy 0.296723 Eh
Sum of electronic and zero-point Energies -977.228174 Eh
Sum of electronic and thermal Energies -977.207847 Eh
Sum of electronic and thermal Enthalpies -977.206902 Eh
Sum of electronic and thermal Free Energies -977.282303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3859 -1.7087 -3.5684 4.6201

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2895 -116.5126 -126.2384 -1.2947 2.4404 3.7588

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