GENERAL INFO

Title: 000094800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: -675.310877806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7887 0.5502 -1.6476 3.2854

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0474 -94.7041 -92.7341 -11.5746 -2.2584 -2.3798

JOB |

Energies

Energy Value Units
SCF Done: -675.310870471 Eh
Zero-point correction 0.334115 Eh
Thermal correction to Energy 0.351764 Eh
Thermal correction to Enthalpy 0.352708 Eh
Thermal correction to Gibbs Free Energy 0.283428 Eh
Sum of electronic and zero-point Energies -674.976755 Eh
Sum of electronic and thermal Energies -674.959107 Eh
Sum of electronic and thermal Enthalpies -674.958162 Eh
Sum of electronic and thermal Free Energies -675.027442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7978 -0.8124 1.5191 3.2856

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1532 -93.9335 -93.6618 10.9245 3.8753 -2.7665

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