GENERAL INFO

Title: 000100408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 O 1
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: -996.830411258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4110 -0.8691 -1.1961 3.7176

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9888 -127.0264 -143.6455 -7.8487 3.7851 -0.9115

JOB |

Energies

Energy Value Units
SCF Done: -996.830396004 Eh
Zero-point correction 0.380323 Eh
Thermal correction to Energy 0.400574 Eh
Thermal correction to Enthalpy 0.401518 Eh
Thermal correction to Gibbs Free Energy 0.330122 Eh
Sum of electronic and zero-point Energies -996.450073 Eh
Sum of electronic and thermal Energies -996.429822 Eh
Sum of electronic and thermal Enthalpies -996.428878 Eh
Sum of electronic and thermal Free Energies -996.500274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9555 2.0190 1.0050 3.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3404 -131.3084 -144.0927 4.4187 -3.0753 0.0006

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