GENERAL INFO

Title: 000094795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61534
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: -675.379029040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3322 2.8558 0.5199 2.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2791 -98.1363 -91.2976 -1.3366 0.7346 -0.1195

JOB |

Energies

Energy Value Units
SCF Done: -675.379031346 Eh
Zero-point correction 0.335790 Eh
Thermal correction to Energy 0.353112 Eh
Thermal correction to Enthalpy 0.354056 Eh
Thermal correction to Gibbs Free Energy 0.288082 Eh
Sum of electronic and zero-point Energies -675.043242 Eh
Sum of electronic and thermal Energies -675.025919 Eh
Sum of electronic and thermal Enthalpies -675.024975 Eh
Sum of electronic and thermal Free Energies -675.090949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3464 -2.8606 0.4833 2.9217

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3373 -98.2875 -91.2788 -1.0442 -0.7826 -0.0015

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