GENERAL INFO

Title: 000296014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21NO
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: -522.893011885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5512 1.0339 -0.1996 2.7600

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3933 -75.1447 -77.7991 -2.2095 5.3947 0.1761

JOB |

Energies

Energy Value Units
SCF Done: -522.892971242 Eh
Zero-point correction 0.296912 Eh
Thermal correction to Energy 0.311139 Eh
Thermal correction to Enthalpy 0.312083 Eh
Thermal correction to Gibbs Free Energy 0.255381 Eh
Sum of electronic and zero-point Energies -522.596059 Eh
Sum of electronic and thermal Energies -522.581832 Eh
Sum of electronic and thermal Enthalpies -522.580888 Eh
Sum of electronic and thermal Free Energies -522.637590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4385 0.6261 -1.1299 2.7596

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8544 -77.9400 -75.3346 5.9363 -0.8055 -0.2419

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