GENERAL INFO

Title: 000250490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156104
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: -729.499938115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4140 -0.9254 -1.1891 1.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4282 -96.3734 -94.0843 4.6952 1.4704 1.7655

JOB |

Energies

Energy Value Units
SCF Done: -729.499896447 Eh
Zero-point correction 0.247593 Eh
Thermal correction to Energy 0.262433 Eh
Thermal correction to Enthalpy 0.263378 Eh
Thermal correction to Gibbs Free Energy 0.203687 Eh
Sum of electronic and zero-point Energies -729.252303 Eh
Sum of electronic and thermal Energies -729.237463 Eh
Sum of electronic and thermal Enthalpies -729.236519 Eh
Sum of electronic and thermal Free Energies -729.296209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5901 -1.4162 0.2969 1.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2870 -94.5912 -96.8491 -3.3535 -1.3944 -1.8651

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