GENERAL INFO

Title: 000234822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO
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: -980.779958111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3502 -0.0991 -1.3023 1.8785

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0687 -141.7404 -125.5323 1.5200 0.8065 -4.2938

JOB |

Energies

Energy Value Units
SCF Done: -980.779831900 Eh
Zero-point correction 0.391380 Eh
Thermal correction to Energy 0.411709 Eh
Thermal correction to Enthalpy 0.412653 Eh
Thermal correction to Gibbs Free Energy 0.341558 Eh
Sum of electronic and zero-point Energies -980.388451 Eh
Sum of electronic and thermal Energies -980.368123 Eh
Sum of electronic and thermal Enthalpies -980.367179 Eh
Sum of electronic and thermal Free Energies -980.438273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2897 -0.2515 1.3407 1.8772

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5460 -141.7464 -125.8656 -0.3108 0.2433 5.0290

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