GENERAL INFO

Title: 000098097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62180
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -729.456328151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9726 3.0581 -1.4261 3.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2227 -96.6702 -93.2025 1.7811 1.6470 0.9089

JOB |

Energies

Energy Value Units
SCF Done: -729.456181102 Eh
Zero-point correction 0.246284 Eh
Thermal correction to Energy 0.261467 Eh
Thermal correction to Enthalpy 0.262411 Eh
Thermal correction to Gibbs Free Energy 0.201552 Eh
Sum of electronic and zero-point Energies -729.209897 Eh
Sum of electronic and thermal Energies -729.194714 Eh
Sum of electronic and thermal Enthalpies -729.193770 Eh
Sum of electronic and thermal Free Energies -729.254629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0225 -2.4383 -2.2885 3.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1512 -94.9757 -93.7096 2.2385 -1.0425 -1.7506

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