GENERAL INFO

Title: 000083402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 N 1 O 1
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: -445.566313170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 0.6341 -0.5130 0.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6107 -61.6797 -66.6966 -0.0050 0.0005 2.2975

JOB |

Energies

Energy Value Units
SCF Done: -445.566312555 Eh
Zero-point correction 0.260528 Eh
Thermal correction to Energy 0.274336 Eh
Thermal correction to Enthalpy 0.275280 Eh
Thermal correction to Gibbs Free Energy 0.219392 Eh
Sum of electronic and zero-point Energies -445.305784 Eh
Sum of electronic and thermal Energies -445.291977 Eh
Sum of electronic and thermal Enthalpies -445.291033 Eh
Sum of electronic and thermal Free Energies -445.346920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0029 -0.6322 0.5153 0.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6107 -61.6248 -66.7022 0.0042 0.0019 2.2567

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