GENERAL INFO

Title: 000268490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H19NO
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: -978.335131220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1505 3.2585 -0.0918 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.2198 -140.1384 -130.0400 -9.6801 2.3664 2.3566

JOB |

Energies

Energy Value Units
SCF Done: -978.335107949 Eh
Zero-point correction 0.345043 Eh
Thermal correction to Energy 0.364415 Eh
Thermal correction to Enthalpy 0.365360 Eh
Thermal correction to Gibbs Free Energy 0.296278 Eh
Sum of electronic and zero-point Energies -977.990065 Eh
Sum of electronic and thermal Energies -977.970692 Eh
Sum of electronic and thermal Enthalpies -977.969748 Eh
Sum of electronic and thermal Free Energies -978.038830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8667 -1.5085 -2.9873 3.4570

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5929 -130.3605 -141.2486 -2.4393 -8.5905 -3.1646

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