GENERAL INFO

Title: 000154064
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 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: -992.477890587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0182 2.6028 2.3690 3.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7234 -118.9175 -132.4136 -10.7117 -4.6562 -0.7749

JOB |

Energies

Energy Value Units
SCF Done: -992.477877493 Eh
Zero-point correction 0.317075 Eh
Thermal correction to Energy 0.337396 Eh
Thermal correction to Enthalpy 0.338340 Eh
Thermal correction to Gibbs Free Energy 0.265851 Eh
Sum of electronic and zero-point Energies -992.160802 Eh
Sum of electronic and thermal Energies -992.140482 Eh
Sum of electronic and thermal Enthalpies -992.139537 Eh
Sum of electronic and thermal Free Energies -992.212026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0020 2.6172 -2.3599 3.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4193 -118.6694 -132.3769 10.1559 -3.9498 0.7310

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