GENERAL INFO

Title: 000294499
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186219
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: -406.365543980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7680 0.7574 -0.4362 2.9027

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2638 -58.3056 -57.2318 1.8082 0.7414 -0.1058

JOB |

Energies

Energy Value Units
SCF Done: -406.365535415 Eh
Zero-point correction 0.232523 Eh
Thermal correction to Energy 0.244938 Eh
Thermal correction to Enthalpy 0.245882 Eh
Thermal correction to Gibbs Free Energy 0.194632 Eh
Sum of electronic and zero-point Energies -406.133012 Eh
Sum of electronic and thermal Energies -406.120597 Eh
Sum of electronic and thermal Enthalpies -406.119653 Eh
Sum of electronic and thermal Free Energies -406.170903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7500 0.8105 -0.4546 2.9028

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0724 -58.3559 -57.2624 1.7918 0.6074 -0.0772

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