GENERAL INFO

Title: 000139830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -637.006494783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3352 -0.9956 0.4706 1.1511

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2505 -88.1070 -95.9072 -0.7340 2.0298 0.8996

JOB |

Energies

Energy Value Units
SCF Done: -637.006457764 Eh
Zero-point correction 0.314269 Eh
Thermal correction to Energy 0.329539 Eh
Thermal correction to Enthalpy 0.330483 Eh
Thermal correction to Gibbs Free Energy 0.273939 Eh
Sum of electronic and zero-point Energies -636.692188 Eh
Sum of electronic and thermal Energies -636.676919 Eh
Sum of electronic and thermal Enthalpies -636.675974 Eh
Sum of electronic and thermal Free Energies -636.732519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3678 0.9892 -0.4595 1.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1481 -88.2811 -95.8743 0.7009 -2.0652 1.0918

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