GENERAL INFO

Title: 000017848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 O 1
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: -654.351116070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1569 -2.9036 2.2019 3.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3315 -94.3924 -95.8551 -1.1722 -4.0306 0.7901

JOB |

Energies

Energy Value Units
SCF Done: -654.351104570 Eh
Zero-point correction 0.241511 Eh
Thermal correction to Energy 0.255478 Eh
Thermal correction to Enthalpy 0.256423 Eh
Thermal correction to Gibbs Free Energy 0.198435 Eh
Sum of electronic and zero-point Energies -654.109594 Eh
Sum of electronic and thermal Energies -654.095626 Eh
Sum of electronic and thermal Enthalpies -654.094682 Eh
Sum of electronic and thermal Free Energies -654.152669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2213 3.6383 -0.1294 3.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7985 -95.9638 -95.0617 0.9898 2.1321 0.4538

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