GENERAL INFO

Title: 000000187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5246
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -480.678963433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.4390 -1.4847 -0.0399 9.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.9458 -57.2821 -52.8805 -8.7857 0.1178 -0.0418

JOB |

Energies

Energy Value Units
SCF Done: -480.678976199 Eh
Zero-point correction 0.228666 Eh
Thermal correction to Energy 0.240944 Eh
Thermal correction to Enthalpy 0.241888 Eh
Thermal correction to Gibbs Free Energy 0.188772 Eh
Sum of electronic and zero-point Energies -480.450310 Eh
Sum of electronic and thermal Energies -480.438032 Eh
Sum of electronic and thermal Enthalpies -480.437088 Eh
Sum of electronic and thermal Free Energies -480.490205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0327 -1.8250 -0.0009 9.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.6936 -57.8616 -52.8809 7.5886 0.0047 -0.0022

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