GENERAL INFO

Title: 000276931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.352249405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4478 1.1675 0.4613 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3948 -53.4530 -59.1729 1.1085 2.5788 0.2804

JOB |

Energies

Energy Value Units
SCF Done: -406.352214706 Eh
Zero-point correction 0.232677 Eh
Thermal correction to Energy 0.245170 Eh
Thermal correction to Enthalpy 0.246114 Eh
Thermal correction to Gibbs Free Energy 0.193723 Eh
Sum of electronic and zero-point Energies -406.119538 Eh
Sum of electronic and thermal Energies -406.107045 Eh
Sum of electronic and thermal Enthalpies -406.106101 Eh
Sum of electronic and thermal Free Energies -406.158492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3157 -0.6800 1.3206 2.7511

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3418 -57.3433 -55.6203 0.3668 -3.4919 -2.1038

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