GENERAL INFO

Title: 000192758
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114473
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: -977.622891143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4739 -1.9768 0.0538 2.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3710 -128.9409 -131.2929 -2.6387 -3.3307 2.5325

JOB |

Energies

Energy Value Units
SCF Done: -977.622893294 Eh
Zero-point correction 0.353351 Eh
Thermal correction to Energy 0.373686 Eh
Thermal correction to Enthalpy 0.374630 Eh
Thermal correction to Gibbs Free Energy 0.300108 Eh
Sum of electronic and zero-point Energies -977.269543 Eh
Sum of electronic and thermal Energies -977.249208 Eh
Sum of electronic and thermal Enthalpies -977.248264 Eh
Sum of electronic and thermal Free Energies -977.322785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4690 -1.9812 0.0167 2.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.3872 -129.1722 -131.1167 2.4723 -3.4491 -2.6419

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