GENERAL INFO

Title: 000287733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO
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: -941.530772528 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4477 -0.7776 1.0275 1.9381

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2247 -134.2758 -122.4439 1.6170 4.4469 -0.0163

JOB |

Energies

Energy Value Units
SCF Done: -941.530753728 Eh
Zero-point correction 0.362863 Eh
Thermal correction to Energy 0.382490 Eh
Thermal correction to Enthalpy 0.383434 Eh
Thermal correction to Gibbs Free Energy 0.312452 Eh
Sum of electronic and zero-point Energies -941.167891 Eh
Sum of electronic and thermal Energies -941.148264 Eh
Sum of electronic and thermal Enthalpies -941.147319 Eh
Sum of electronic and thermal Free Energies -941.218301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3754 -0.8076 1.1027 1.9391

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7942 -134.5746 -122.5131 1.1422 4.4058 0.7520

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