GENERAL INFO

Title: 000091895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 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: -638.229896747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7265 1.6560 4.0084 5.1228

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2350 -90.2423 -95.5469 -11.8171 -19.1069 1.2278

JOB |

Energies

Energy Value Units
SCF Done: -638.229895938 Eh
Zero-point correction 0.331928 Eh
Thermal correction to Energy 0.351048 Eh
Thermal correction to Enthalpy 0.351992 Eh
Thermal correction to Gibbs Free Energy 0.280882 Eh
Sum of electronic and zero-point Energies -637.897968 Eh
Sum of electronic and thermal Energies -637.878848 Eh
Sum of electronic and thermal Enthalpies -637.877904 Eh
Sum of electronic and thermal Free Energies -637.949014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6601 -1.5026 -4.1122 5.1229

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2303 -90.3786 -96.4740 11.2607 20.3739 1.1817

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