GENERAL INFO

Title: 000108432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85995
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: -481.489171917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6392 2.5200 0.8996 3.7583

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6701 -69.9386 -60.1418 -7.1271 -5.4545 3.1056

JOB |

Energies

Energy Value Units
SCF Done: -481.489158475 Eh
Zero-point correction 0.238512 Eh
Thermal correction to Energy 0.251752 Eh
Thermal correction to Enthalpy 0.252696 Eh
Thermal correction to Gibbs Free Energy 0.197719 Eh
Sum of electronic and zero-point Energies -481.250646 Eh
Sum of electronic and thermal Energies -481.237407 Eh
Sum of electronic and thermal Enthalpies -481.236463 Eh
Sum of electronic and thermal Free Energies -481.291439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6123 -2.4897 1.0507 3.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4823 -70.2464 -60.0446 -6.8878 5.9961 -2.4728

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