GENERAL INFO

Title: 000117258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -804.422276695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9232 -1.2888 1.7637 3.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6477 -107.4306 -107.6583 -7.5176 7.7370 -5.0695

JOB |

Energies

Energy Value Units
SCF Done: -804.422285031 Eh
Zero-point correction 0.320323 Eh
Thermal correction to Energy 0.338067 Eh
Thermal correction to Enthalpy 0.339011 Eh
Thermal correction to Gibbs Free Energy 0.273214 Eh
Sum of electronic and zero-point Energies -804.101962 Eh
Sum of electronic and thermal Energies -804.084218 Eh
Sum of electronic and thermal Enthalpies -804.083274 Eh
Sum of electronic and thermal Free Energies -804.149071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9425 1.2495 1.7598 3.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2699 -107.6685 -107.6523 -7.2100 -7.5591 4.9477

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