GENERAL INFO

Title: 000141739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73137
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: -729.420064971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6171 0.6002 1.5380 1.7625

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4621 -91.2843 -99.3716 -3.2065 -1.4657 5.6324

JOB |

Energies

Energy Value Units
SCF Done: -729.420070789 Eh
Zero-point correction 0.245532 Eh
Thermal correction to Energy 0.260716 Eh
Thermal correction to Enthalpy 0.261660 Eh
Thermal correction to Gibbs Free Energy 0.202031 Eh
Sum of electronic and zero-point Energies -729.174539 Eh
Sum of electronic and thermal Energies -729.159355 Eh
Sum of electronic and thermal Enthalpies -729.158411 Eh
Sum of electronic and thermal Free Energies -729.218040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6328 0.5211 1.5604 1.7626

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5198 -91.7369 -98.8373 -3.2041 -1.4087 5.8796

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