GENERAL INFO

Title: 000293386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14O2
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: -729.459768544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3147 -4.5710 0.5068 7.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6805 -99.4616 -96.0059 -1.3680 3.2605 1.6600

JOB |

Energies

Energy Value Units
SCF Done: -729.459767990 Eh
Zero-point correction 0.247888 Eh
Thermal correction to Energy 0.261903 Eh
Thermal correction to Enthalpy 0.262847 Eh
Thermal correction to Gibbs Free Energy 0.207066 Eh
Sum of electronic and zero-point Energies -729.211880 Eh
Sum of electronic and thermal Energies -729.197865 Eh
Sum of electronic and thermal Enthalpies -729.196921 Eh
Sum of electronic and thermal Free Energies -729.252702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3381 4.5423 0.5183 7.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0726 -99.7909 -96.0129 -1.6550 -3.2862 -1.6518

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