GENERAL INFO

Title: 000260409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H22N2O2
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: -957.821822795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7609 -2.3780 4.5520 5.4292

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3644 -133.5211 -124.6257 2.1882 -11.1118 -6.6311

JOB |

Energies

Energy Value Units
SCF Done: -957.821807329 Eh
Zero-point correction 0.363693 Eh
Thermal correction to Energy 0.384862 Eh
Thermal correction to Enthalpy 0.385806 Eh
Thermal correction to Gibbs Free Energy 0.307333 Eh
Sum of electronic and zero-point Energies -957.458114 Eh
Sum of electronic and thermal Energies -957.436945 Eh
Sum of electronic and thermal Enthalpies -957.436001 Eh
Sum of electronic and thermal Free Energies -957.514475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8036 4.5481 -2.3540 5.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0778 -124.8731 -133.9407 -6.8096 7.1340 -6.1651

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