GENERAL INFO

Title: 000021135
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 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: -482.433963289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2706 -0.1732 2.2078 2.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0477 -69.0840 -67.1300 1.2713 4.0152 0.3699

JOB |

Energies

Energy Value Units
SCF Done: -482.433909852 Eh
Zero-point correction 0.248232 Eh
Thermal correction to Energy 0.259851 Eh
Thermal correction to Enthalpy 0.260795 Eh
Thermal correction to Gibbs Free Energy 0.210098 Eh
Sum of electronic and zero-point Energies -482.185678 Eh
Sum of electronic and thermal Energies -482.174059 Eh
Sum of electronic and thermal Enthalpies -482.173114 Eh
Sum of electronic and thermal Free Energies -482.223812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2810 1.3618 1.7447 2.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2120 -68.9138 -67.1215 -0.9182 -4.1562 0.6537

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