GENERAL INFO

Title: 000007663
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4212
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 O 2
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: -654.561233033 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8722 0.0442 -1.5203 1.7533

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7188 -84.0536 -93.1934 -0.1554 3.8361 -4.0409

JOB |

Energies

Energy Value Units
SCF Done: -654.561167062 Eh
Zero-point correction 0.256030 Eh
Thermal correction to Energy 0.270681 Eh
Thermal correction to Enthalpy 0.271625 Eh
Thermal correction to Gibbs Free Energy 0.211982 Eh
Sum of electronic and zero-point Energies -654.305137 Eh
Sum of electronic and thermal Energies -654.290486 Eh
Sum of electronic and thermal Enthalpies -654.289542 Eh
Sum of electronic and thermal Free Energies -654.349185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8489 -0.3312 -1.4980 1.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1947 -82.8956 -94.3624 -0.7167 -3.1752 2.1488

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