GENERAL INFO

Title: 000123970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -937.151903031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8389 -2.4553 0.9813 3.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8545 -108.4664 -124.4734 15.1942 -9.4546 6.3171

JOB |

Energies

Energy Value Units
SCF Done: -937.151860582 Eh
Zero-point correction 0.297653 Eh
Thermal correction to Energy 0.317907 Eh
Thermal correction to Enthalpy 0.318851 Eh
Thermal correction to Gibbs Free Energy 0.244319 Eh
Sum of electronic and zero-point Energies -936.854208 Eh
Sum of electronic and thermal Energies -936.833953 Eh
Sum of electronic and thermal Enthalpies -936.833009 Eh
Sum of electronic and thermal Free Energies -936.907541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0281 2.3115 0.9574 3.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2773 -111.3658 -123.6775 15.3065 8.5827 -7.0904

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