GENERAL INFO

Title: 000017583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11614
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 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: -403.966714562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8156 3.5086 1.1658 4.1190

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.3986 -57.7953 -57.4467 -3.0980 -1.8052 -0.0429

JOB |

Energies

Energy Value Units
SCF Done: -403.966744987 Eh
Zero-point correction 0.188919 Eh
Thermal correction to Energy 0.199801 Eh
Thermal correction to Enthalpy 0.200745 Eh
Thermal correction to Gibbs Free Energy 0.152284 Eh
Sum of electronic and zero-point Energies -403.777826 Eh
Sum of electronic and thermal Energies -403.766944 Eh
Sum of electronic and thermal Enthalpies -403.766000 Eh
Sum of electronic and thermal Free Energies -403.814461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5177 3.6080 1.2823 4.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2479 -58.4456 -57.5293 -2.5936 -2.2119 -0.4142

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