GENERAL INFO

Title: 000207536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 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: -750.266588710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5420 -5.6996 1.2317 6.0316

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1995 -102.4324 -102.5856 -2.3979 -1.4941 -2.3610

JOB |

Energies

Energy Value Units
SCF Done: -750.266540656 Eh
Zero-point correction 0.321860 Eh
Thermal correction to Energy 0.340892 Eh
Thermal correction to Enthalpy 0.341836 Eh
Thermal correction to Gibbs Free Energy 0.272718 Eh
Sum of electronic and zero-point Energies -749.944680 Eh
Sum of electronic and thermal Energies -749.925649 Eh
Sum of electronic and thermal Enthalpies -749.924705 Eh
Sum of electronic and thermal Free Energies -749.993822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4778 5.8460 0.1380 6.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9584 -102.0968 -103.7706 1.7846 1.8881 -2.9057

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