GENERAL INFO

Title: 000029317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -938.365977260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6960 -1.9091 0.0441 2.5540

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2328 -106.3132 -125.1588 -8.0429 2.8266 2.8971

JOB |

Energies

Energy Value Units
SCF Done: -938.365948163 Eh
Zero-point correction 0.323495 Eh
Thermal correction to Energy 0.342932 Eh
Thermal correction to Enthalpy 0.343876 Eh
Thermal correction to Gibbs Free Energy 0.272781 Eh
Sum of electronic and zero-point Energies -938.042454 Eh
Sum of electronic and thermal Energies -938.023017 Eh
Sum of electronic and thermal Enthalpies -938.022072 Eh
Sum of electronic and thermal Free Energies -938.093167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7004 -1.9041 0.0773 2.5541

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9422 -106.5995 -125.2561 -7.9027 2.7779 3.7269

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