GENERAL INFO

Title: 000227420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143212
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: -522.885009290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7002 0.2128 2.4920 2.5972

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6871 -74.9501 -78.8043 -0.0225 8.8481 -0.6303

JOB |

Energies

Energy Value Units
SCF Done: -522.885029653 Eh
Zero-point correction 0.299281 Eh
Thermal correction to Energy 0.312574 Eh
Thermal correction to Enthalpy 0.313518 Eh
Thermal correction to Gibbs Free Energy 0.259876 Eh
Sum of electronic and zero-point Energies -522.585749 Eh
Sum of electronic and thermal Energies -522.572456 Eh
Sum of electronic and thermal Enthalpies -522.571512 Eh
Sum of electronic and thermal Free Energies -522.625154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7618 0.2238 -2.4729 2.5973

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1191 -74.9466 -78.3492 -0.1274 8.6902 0.8670

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