GENERAL INFO

Title: 000114360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94165
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: -957.765586847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6194 0.3821 2.2501 2.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6132 -117.7329 -128.5646 -5.1978 -4.8581 1.1939

JOB |

Energies

Energy Value Units
SCF Done: -957.765593711 Eh
Zero-point correction 0.365521 Eh
Thermal correction to Energy 0.385718 Eh
Thermal correction to Enthalpy 0.386662 Eh
Thermal correction to Gibbs Free Energy 0.315166 Eh
Sum of electronic and zero-point Energies -957.400072 Eh
Sum of electronic and thermal Energies -957.379876 Eh
Sum of electronic and thermal Enthalpies -957.378932 Eh
Sum of electronic and thermal Free Energies -957.450428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6411 0.5356 2.2118 2.3643

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4839 -117.7966 -128.3039 -5.8788 -3.9382 0.4158

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