GENERAL INFO

Title: 000118186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 23 N 1 O 2
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: -1055.89795782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3567 0.4640 0.3209 2.4233

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8419 -134.9679 -146.5314 -0.3042 -7.9910 -1.0249

JOB |

Energies

Energy Value Units
SCF Done: -1055.89792162 Eh
Zero-point correction 0.395972 Eh
Thermal correction to Energy 0.417003 Eh
Thermal correction to Enthalpy 0.417947 Eh
Thermal correction to Gibbs Free Energy 0.342464 Eh
Sum of electronic and zero-point Energies -1055.501950 Eh
Sum of electronic and thermal Energies -1055.480919 Eh
Sum of electronic and thermal Enthalpies -1055.479974 Eh
Sum of electronic and thermal Free Energies -1055.555458 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4001 0.1678 -0.2926 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5372 -134.8052 -146.8482 -0.6507 -7.4913 1.6000

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