GENERAL INFO

Title: 000148973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 2 O 3
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: -917.635052010 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3054 -1.4932 2.0958 4.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3147 -127.9004 -112.0681 -2.7721 -21.8197 1.3524

JOB |

Energies

Energy Value Units
SCF Done: -917.635085870 Eh
Zero-point correction 0.329000 Eh
Thermal correction to Energy 0.348959 Eh
Thermal correction to Enthalpy 0.349904 Eh
Thermal correction to Gibbs Free Energy 0.278596 Eh
Sum of electronic and zero-point Energies -917.306086 Eh
Sum of electronic and thermal Energies -917.286126 Eh
Sum of electronic and thermal Enthalpies -917.285182 Eh
Sum of electronic and thermal Free Energies -917.356490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3321 2.0836 1.4495 4.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3909 -125.6665 -116.1591 7.4287 20.8727 5.9043

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