GENERAL INFO

Title: 000136541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -481.292645175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6439 6.4650 0.4246 6.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1294 -79.5222 -68.3128 1.4702 -1.0220 0.0448

JOB |

Energies

Energy Value Units
SCF Done: -481.292648713 Eh
Zero-point correction 0.223692 Eh
Thermal correction to Energy 0.235746 Eh
Thermal correction to Enthalpy 0.236690 Eh
Thermal correction to Gibbs Free Energy 0.186679 Eh
Sum of electronic and zero-point Energies -481.068956 Eh
Sum of electronic and thermal Energies -481.056903 Eh
Sum of electronic and thermal Enthalpies -481.055959 Eh
Sum of electronic and thermal Free Energies -481.105970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5021 -6.5196 -0.4480 6.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1307 -80.2577 -68.3248 -1.8719 0.7707 0.1778

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