GENERAL INFO

Title: 000040178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25869
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: -1111.25315297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3180 -1.5743 -3.2577 3.6321

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1198 -142.2943 -157.0218 -10.4519 -2.3281 4.4470

JOB |

Energies

Energy Value Units
SCF Done: -1111.25308381 Eh
Zero-point correction 0.411745 Eh
Thermal correction to Energy 0.435353 Eh
Thermal correction to Enthalpy 0.436297 Eh
Thermal correction to Gibbs Free Energy 0.355208 Eh
Sum of electronic and zero-point Energies -1110.841339 Eh
Sum of electronic and thermal Energies -1110.817731 Eh
Sum of electronic and thermal Enthalpies -1110.816786 Eh
Sum of electronic and thermal Free Energies -1110.897876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4559 -2.0237 -2.9802 3.6311

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1919 -142.7676 -158.6856 -8.8557 -1.6208 2.1941

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