GENERAL INFO

Title: 000222715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H17NO
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: -939.178459038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8554 -1.7758 -2.1998 2.9537

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5360 -127.5979 -134.9684 -5.6405 -1.7954 -6.6243

JOB |

Energies

Energy Value Units
SCF Done: -939.178460896 Eh
Zero-point correction 0.318301 Eh
Thermal correction to Energy 0.335757 Eh
Thermal correction to Enthalpy 0.336701 Eh
Thermal correction to Gibbs Free Energy 0.270641 Eh
Sum of electronic and zero-point Energies -938.860160 Eh
Sum of electronic and thermal Energies -938.842704 Eh
Sum of electronic and thermal Enthalpies -938.841759 Eh
Sum of electronic and thermal Free Energies -938.907820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2125 1.9233 -1.8856 2.9538

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9733 -131.3924 -132.7521 -3.4208 -0.5341 7.5185

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