GENERAL INFO

Title: /Calculations B_1_mPW1PW91_6-31+G(d,p)
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/480651
Program: Gaussian 16 ES64L-G16RevC.01
Author: Potluri, Abhay
Formula: C10H19O
Calculation type: Geometry optimization Minimum
Method(s): RmPW1PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -467.399780812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 -2.9230 0.5695 2.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8090 -49.0567 -61.5035 -4.1145 0.8038 -1.6525

JOB |

Energies

Energy Value Units
SCF Done: -467.399780812 Eh
Zero-point correction 0.276497 Eh
Thermal correction to Energy 0.288379 Eh
Thermal correction to Enthalpy 0.289323 Eh
Thermal correction to Gibbs Free Energy 0.240428 Eh
Sum of electronic and zero-point Energies -467.123284 Eh
Sum of electronic and thermal Energies -467.111402 Eh
Sum of electronic and thermal Enthalpies -467.110458 Eh
Sum of electronic and thermal Free Energies -467.159353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0135 -2.9230 0.5695 2.9780

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8090 -49.0567 -61.5035 -4.1145 0.8038 -1.6525

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