GENERAL INFO

Title: 000268915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164055
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O2
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: -803.250403372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7069 1.1463 0.9621 3.0930

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7186 -110.4761 -99.4186 4.8958 -9.8638 3.6141

JOB |

Energies

Energy Value Units
SCF Done: -803.250372199 Eh
Zero-point correction 0.300627 Eh
Thermal correction to Energy 0.317037 Eh
Thermal correction to Enthalpy 0.317981 Eh
Thermal correction to Gibbs Free Energy 0.256822 Eh
Sum of electronic and zero-point Energies -802.949745 Eh
Sum of electronic and thermal Energies -802.933335 Eh
Sum of electronic and thermal Enthalpies -802.932391 Eh
Sum of electronic and thermal Free Energies -802.993550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6934 -1.1425 1.0044 3.0933

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6225 -108.9464 -99.4310 3.5825 9.5259 -4.0012

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