GENERAL INFO

Title: 000256055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155903
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: -803.171786584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8714 0.0685 -0.1675 2.8771

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6018 -100.9390 -106.6232 -2.1096 4.0557 3.5855

JOB |

Energies

Energy Value Units
SCF Done: -803.171866660 Eh
Zero-point correction 0.298356 Eh
Thermal correction to Energy 0.314769 Eh
Thermal correction to Enthalpy 0.315713 Eh
Thermal correction to Gibbs Free Energy 0.253392 Eh
Sum of electronic and zero-point Energies -802.873510 Eh
Sum of electronic and thermal Energies -802.857098 Eh
Sum of electronic and thermal Enthalpies -802.856154 Eh
Sum of electronic and thermal Free Energies -802.918475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8755 -0.0129 0.1074 2.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9070 -99.3052 -109.0134 0.3914 3.1399 -1.0027

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