GENERAL INFO

Title: 000052838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33732
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 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: -957.761408371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0218 -0.0363 1.3892 3.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6978 -123.6533 -134.8790 -1.7221 3.9302 -6.2771

JOB |

Energies

Energy Value Units
SCF Done: -957.761328234 Eh
Zero-point correction 0.365395 Eh
Thermal correction to Energy 0.385574 Eh
Thermal correction to Enthalpy 0.386518 Eh
Thermal correction to Gibbs Free Energy 0.314376 Eh
Sum of electronic and zero-point Energies -957.395933 Eh
Sum of electronic and thermal Energies -957.375754 Eh
Sum of electronic and thermal Enthalpies -957.374810 Eh
Sum of electronic and thermal Free Energies -957.446952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3971 -1.8285 -1.4054 3.3263

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9250 -115.4622 -135.6360 8.7879 0.0142 6.6583

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