GENERAL INFO

Title: 000070909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -562.194471104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1076 3.3433 -1.5654 4.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7605 -88.6273 -83.4155 -4.5378 -0.4740 3.9465

JOB |

Energies

Energy Value Units
SCF Done: -562.194426569 Eh
Zero-point correction 0.323065 Eh
Thermal correction to Energy 0.340460 Eh
Thermal correction to Enthalpy 0.341404 Eh
Thermal correction to Gibbs Free Energy 0.275291 Eh
Sum of electronic and zero-point Energies -561.871362 Eh
Sum of electronic and thermal Energies -561.853966 Eh
Sum of electronic and thermal Enthalpies -561.853022 Eh
Sum of electronic and thermal Free Energies -561.919136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2763 -3.1793 1.6677 4.2509

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3458 -88.2074 -83.7160 5.0565 0.0639 4.3145

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