GENERAL INFO

Title: 000237226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.528451244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8003 -0.0248 -1.2904 1.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0700 -104.2116 -112.6780 1.2612 -10.4733 -1.6182

JOB |

Energies

Energy Value Units
SCF Done: -773.528485962 Eh
Zero-point correction 0.362375 Eh
Thermal correction to Energy 0.382502 Eh
Thermal correction to Enthalpy 0.383446 Eh
Thermal correction to Gibbs Free Energy 0.310723 Eh
Sum of electronic and zero-point Energies -773.166111 Eh
Sum of electronic and thermal Energies -773.145984 Eh
Sum of electronic and thermal Enthalpies -773.145040 Eh
Sum of electronic and thermal Free Energies -773.217763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7084 0.0662 -1.3414 1.5184

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6119 -103.8147 -114.2940 2.1723 -9.6412 -1.0029

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