GENERAL INFO

Title: 000270794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3
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: -1051.44481874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2193 -0.5472 -4.0835 4.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9602 -127.2263 -131.5701 -4.0033 4.4018 6.2665

JOB |

Energies

Energy Value Units
SCF Done: -1051.44485203 Eh
Zero-point correction 0.318323 Eh
Thermal correction to Energy 0.339858 Eh
Thermal correction to Enthalpy 0.340803 Eh
Thermal correction to Gibbs Free Energy 0.267252 Eh
Sum of electronic and zero-point Energies -1051.126529 Eh
Sum of electronic and thermal Energies -1051.104994 Eh
Sum of electronic and thermal Enthalpies -1051.104049 Eh
Sum of electronic and thermal Free Energies -1051.177600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3810 -0.0581 -4.1077 4.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3720 -129.0006 -129.1997 -4.9236 -3.8338 -6.2301

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