GENERAL INFO

Title: 000016352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 N 3 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: -935.515867653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7689 2.0116 1.7109 3.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8738 -117.5674 -133.6450 1.2164 -2.3859 -2.8731

JOB |

Energies

Energy Value Units
SCF Done: -935.515880282 Eh
Zero-point correction 0.333459 Eh
Thermal correction to Energy 0.351586 Eh
Thermal correction to Enthalpy 0.352531 Eh
Thermal correction to Gibbs Free Energy 0.287481 Eh
Sum of electronic and zero-point Energies -935.182422 Eh
Sum of electronic and thermal Energies -935.164294 Eh
Sum of electronic and thermal Enthalpies -935.163350 Eh
Sum of electronic and thermal Free Energies -935.228399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6612 2.1002 1.7743 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6251 -117.5741 -133.9676 1.3821 -2.0179 -2.2664

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