GENERAL INFO

Title: 000221137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O
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: -654.345353716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6053 -0.2929 1.3435 1.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1456 -89.6875 -87.8437 -3.9407 -5.1538 4.4347

JOB |

Energies

Energy Value Units
SCF Done: -654.345354720 Eh
Zero-point correction 0.244587 Eh
Thermal correction to Energy 0.257494 Eh
Thermal correction to Enthalpy 0.258438 Eh
Thermal correction to Gibbs Free Energy 0.204608 Eh
Sum of electronic and zero-point Energies -654.100768 Eh
Sum of electronic and thermal Energies -654.087861 Eh
Sum of electronic and thermal Enthalpies -654.086917 Eh
Sum of electronic and thermal Free Energies -654.140747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6757 -0.0374 -1.3413 1.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1379 -88.0386 -89.4798 4.9732 4.0193 4.5323

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