GENERAL INFO

Title: 000226968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2
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: -847.217634312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7563 0.4640 2.4893 2.6427

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1705 -113.4787 -113.4562 7.2163 4.8152 -6.4451

JOB |

Energies

Energy Value Units
SCF Done: -847.217610985 Eh
Zero-point correction 0.328554 Eh
Thermal correction to Energy 0.348351 Eh
Thermal correction to Enthalpy 0.349295 Eh
Thermal correction to Gibbs Free Energy 0.279263 Eh
Sum of electronic and zero-point Energies -846.889057 Eh
Sum of electronic and thermal Energies -846.869260 Eh
Sum of electronic and thermal Enthalpies -846.868316 Eh
Sum of electronic and thermal Free Energies -846.938348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1331 0.4408 2.3462 2.6425

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7169 -113.1805 -115.3133 6.0360 4.9938 -7.4706

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