GENERAL INFO

Title: 000226838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO2
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: -481.471117444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1551 -3.3295 2.5070 4.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7607 -59.6489 -62.7340 -4.2581 5.9574 -1.3212

JOB |

Energies

Energy Value Units
SCF Done: -481.471103453 Eh
Zero-point correction 0.237619 Eh
Thermal correction to Energy 0.250557 Eh
Thermal correction to Enthalpy 0.251501 Eh
Thermal correction to Gibbs Free Energy 0.199806 Eh
Sum of electronic and zero-point Energies -481.233484 Eh
Sum of electronic and thermal Energies -481.220547 Eh
Sum of electronic and thermal Enthalpies -481.219603 Eh
Sum of electronic and thermal Free Energies -481.271298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1270 -3.3899 -2.4493 4.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5937 -59.6586 -62.5712 4.3458 5.7463 1.3736

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