GENERAL INFO

Title: 000155870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -691.112217317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5287 2.1943 -3.0319 4.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6639 -95.5863 -100.3651 7.0291 -13.2099 5.5274

JOB |

Energies

Energy Value Units
SCF Done: -691.112223115 Eh
Zero-point correction 0.308493 Eh
Thermal correction to Energy 0.324529 Eh
Thermal correction to Enthalpy 0.325474 Eh
Thermal correction to Gibbs Free Energy 0.262684 Eh
Sum of electronic and zero-point Energies -690.803730 Eh
Sum of electronic and thermal Energies -690.787694 Eh
Sum of electronic and thermal Enthalpies -690.786749 Eh
Sum of electronic and thermal Free Energies -690.849539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6319 2.3833 2.8286 4.0428

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5637 -96.2131 -98.8943 -8.1296 -13.0773 -5.4799

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