GENERAL INFO

Title: 000033066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 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: -803.141735232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8315 -4.1966 -3.9584 7.5249

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6819 -107.1965 -108.7559 -3.5661 -11.6260 0.6220

JOB |

Energies

Energy Value Units
SCF Done: -803.141655980 Eh
Zero-point correction 0.296596 Eh
Thermal correction to Energy 0.313765 Eh
Thermal correction to Enthalpy 0.314709 Eh
Thermal correction to Gibbs Free Energy 0.249111 Eh
Sum of electronic and zero-point Energies -802.845060 Eh
Sum of electronic and thermal Energies -802.827891 Eh
Sum of electronic and thermal Enthalpies -802.826947 Eh
Sum of electronic and thermal Free Energies -802.892544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5691 -5.9740 0.2362 7.5247

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7780 -108.4946 -109.2310 -10.2511 -1.1696 -0.0972

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