GENERAL INFO

Title: 000043827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 N 2 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: -1111.21503171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1364 -2.6280 -0.3608 4.9139

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.9335 -144.9462 -157.4512 1.7606 1.1271 0.2381

JOB |

Energies

Energy Value Units
SCF Done: -1111.21498579 Eh
Zero-point correction 0.415426 Eh
Thermal correction to Energy 0.436228 Eh
Thermal correction to Enthalpy 0.437172 Eh
Thermal correction to Gibbs Free Energy 0.362392 Eh
Sum of electronic and zero-point Energies -1110.799559 Eh
Sum of electronic and thermal Energies -1110.778758 Eh
Sum of electronic and thermal Enthalpies -1110.777814 Eh
Sum of electronic and thermal Free Energies -1110.852594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1339 2.6489 -0.1948 4.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.6738 -144.9761 -157.4325 2.1041 -1.0235 0.5408

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