GENERAL INFO

Title: 000042848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29620
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 1 O 2
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: -481.469886232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2067 1.9773 0.1882 1.9970

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7631 -69.0832 -61.8375 1.6541 3.6829 -10.3079

JOB |

Energies

Energy Value Units
SCF Done: -481.469862729 Eh
Zero-point correction 0.237697 Eh
Thermal correction to Energy 0.251212 Eh
Thermal correction to Enthalpy 0.252156 Eh
Thermal correction to Gibbs Free Energy 0.196477 Eh
Sum of electronic and zero-point Energies -481.232166 Eh
Sum of electronic and thermal Energies -481.218651 Eh
Sum of electronic and thermal Enthalpies -481.217707 Eh
Sum of electronic and thermal Free Energies -481.273386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6230 -1.8880 0.1855 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3013 -69.5619 -61.9449 0.2144 -1.4068 10.9546

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