GENERAL INFO

Title: 000203235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120864
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 1
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: -767.315567353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1239 -3.7346 2.4977 6.0986

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7798 -109.0704 -107.0612 -15.1662 4.3832 5.1665

JOB |

Energies

Energy Value Units
SCF Done: -767.315618324 Eh
Zero-point correction 0.323968 Eh
Thermal correction to Energy 0.340505 Eh
Thermal correction to Enthalpy 0.341449 Eh
Thermal correction to Gibbs Free Energy 0.277594 Eh
Sum of electronic and zero-point Energies -766.991650 Eh
Sum of electronic and thermal Energies -766.975113 Eh
Sum of electronic and thermal Enthalpies -766.974169 Eh
Sum of electronic and thermal Free Energies -767.038024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2480 -3.3458 2.8198 6.0984

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5797 -107.5111 -107.9632 -15.0627 6.4056 4.9123

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