GENERAL INFO

Title: 000060222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -827.361959091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0417 -2.6531 -0.8929 2.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3855 -110.9673 -124.5750 4.0551 7.7099 2.3854

JOB |

Energies

Energy Value Units
SCF Done: -827.361954576 Eh
Zero-point correction 0.345829 Eh
Thermal correction to Energy 0.363954 Eh
Thermal correction to Enthalpy 0.364898 Eh
Thermal correction to Gibbs Free Energy 0.297071 Eh
Sum of electronic and zero-point Energies -827.016125 Eh
Sum of electronic and thermal Energies -826.998000 Eh
Sum of electronic and thermal Enthalpies -826.997056 Eh
Sum of electronic and thermal Free Energies -827.064884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0546 2.6776 0.8156 2.7996

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0476 -111.0056 -125.1108 -4.1488 -6.9214 1.8103

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