GENERAL INFO

Title: 000237041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H17NO
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: -406.335996170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4515 -2.1031 0.1496 2.1562

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7150 -61.5807 -59.6304 8.4529 2.3418 -0.8117

JOB |

Energies

Energy Value Units
SCF Done: -406.336027502 Eh
Zero-point correction 0.233616 Eh
Thermal correction to Energy 0.245976 Eh
Thermal correction to Enthalpy 0.246920 Eh
Thermal correction to Gibbs Free Energy 0.194191 Eh
Sum of electronic and zero-point Energies -406.102411 Eh
Sum of electronic and thermal Energies -406.090051 Eh
Sum of electronic and thermal Enthalpies -406.089107 Eh
Sum of electronic and thermal Free Energies -406.141836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5046 2.0956 -0.0356 2.1558

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.0489 -60.6879 -59.9006 8.3532 -2.9956 1.0176

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