GENERAL INFO

Title: 000003630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1844
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: -767.304406699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0418 -0.1621 0.0538 5.0447

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7208 -105.8828 -95.5370 1.5200 -8.3728 -2.3560

JOB |

Energies

Energy Value Units
SCF Done: -767.304375644 Eh
Zero-point correction 0.321742 Eh
Thermal correction to Energy 0.338647 Eh
Thermal correction to Enthalpy 0.339591 Eh
Thermal correction to Gibbs Free Energy 0.278692 Eh
Sum of electronic and zero-point Energies -766.982634 Eh
Sum of electronic and thermal Energies -766.965728 Eh
Sum of electronic and thermal Enthalpies -766.964784 Eh
Sum of electronic and thermal Free Energies -767.025683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0339 0.3355 0.0266 5.0451

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.4855 -106.3351 -95.0797 2.2209 8.0576 1.1759

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