GENERAL INFO

Title: 000289881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.336571287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7545 -0.4933 -1.1135 2.1357

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1227 -68.1649 -78.0363 0.1680 -0.2754 -0.2546

JOB |

Energies

Energy Value Units
SCF Done: -540.336562694 Eh
Zero-point correction 0.236111 Eh
Thermal correction to Energy 0.251011 Eh
Thermal correction to Enthalpy 0.251955 Eh
Thermal correction to Gibbs Free Energy 0.191655 Eh
Sum of electronic and zero-point Energies -540.100452 Eh
Sum of electronic and thermal Energies -540.085552 Eh
Sum of electronic and thermal Enthalpies -540.084608 Eh
Sum of electronic and thermal Free Energies -540.144907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8031 0.0062 -1.1443 2.1355

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4013 -68.1339 -77.9453 0.0212 0.3469 -0.0454

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