GENERAL INFO

Title: 000230569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140698
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3
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: -977.698062623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7635 2.0750 -0.0247 3.4558

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6321 -117.9598 -144.3755 12.9673 0.2285 -1.4419

JOB |

Energies

Energy Value Units
SCF Done: -977.697967467 Eh
Zero-point correction 0.355892 Eh
Thermal correction to Energy 0.374959 Eh
Thermal correction to Enthalpy 0.375903 Eh
Thermal correction to Gibbs Free Energy 0.305881 Eh
Sum of electronic and zero-point Energies -977.342076 Eh
Sum of electronic and thermal Energies -977.323008 Eh
Sum of electronic and thermal Enthalpies -977.322064 Eh
Sum of electronic and thermal Free Energies -977.392087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7086 2.1460 0.0638 3.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7466 -117.2448 -144.2548 12.9490 1.2599 -1.2965

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