GENERAL INFO

Title: 000038508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24861
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: -803.179047874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9371 0.2513 0.1802 0.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2603 -95.9373 -108.6402 3.1321 1.1167 1.1741

JOB |

Energies

Energy Value Units
SCF Done: -803.179032207 Eh
Zero-point correction 0.298956 Eh
Thermal correction to Energy 0.315634 Eh
Thermal correction to Enthalpy 0.316578 Eh
Thermal correction to Gibbs Free Energy 0.253591 Eh
Sum of electronic and zero-point Energies -802.880076 Eh
Sum of electronic and thermal Energies -802.863399 Eh
Sum of electronic and thermal Enthalpies -802.862454 Eh
Sum of electronic and thermal Free Energies -802.925441 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9430 0.2671 0.1202 0.9874

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1446 -95.8600 -108.7414 3.1825 0.1881 -0.1449

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