GENERAL INFO

Title: 000184203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112851
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 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: -1013.28864404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5278 -0.0648 3.1825 4.0648

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0734 -125.2044 -140.1667 1.2427 -8.8839 -5.8953

JOB |

Energies

Energy Value Units
SCF Done: -1013.28867064 Eh
Zero-point correction 0.308014 Eh
Thermal correction to Energy 0.330068 Eh
Thermal correction to Enthalpy 0.331012 Eh
Thermal correction to Gibbs Free Energy 0.252383 Eh
Sum of electronic and zero-point Energies -1012.980657 Eh
Sum of electronic and thermal Energies -1012.958603 Eh
Sum of electronic and thermal Enthalpies -1012.957658 Eh
Sum of electronic and thermal Free Energies -1013.036287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5495 0.2828 -3.1540 4.0654

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5241 -127.5966 -137.4841 -1.0281 -8.1739 8.4277

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