GENERAL INFO

Title: 000007588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4277
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: -957.788062262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5480 2.7341 0.8803 3.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5733 -116.1383 -132.0738 -12.8164 6.8750 -4.7910

JOB |

Energies

Energy Value Units
SCF Done: -957.788008074 Eh
Zero-point correction 0.361506 Eh
Thermal correction to Energy 0.383855 Eh
Thermal correction to Enthalpy 0.384799 Eh
Thermal correction to Gibbs Free Energy 0.307723 Eh
Sum of electronic and zero-point Energies -957.426502 Eh
Sum of electronic and thermal Energies -957.404153 Eh
Sum of electronic and thermal Enthalpies -957.403209 Eh
Sum of electronic and thermal Free Energies -957.480285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4747 2.6302 -1.2469 3.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6365 -114.1561 -133.3088 14.3750 5.6182 3.1528

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