GENERAL INFO

Title: 000186774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 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: -690.247470002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4151 -0.3666 -0.2059 3.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4817 -83.2489 -97.3509 10.1408 1.9945 0.3369

JOB |

Energies

Energy Value Units
SCF Done: -690.247467980 Eh
Zero-point correction 0.219829 Eh
Thermal correction to Energy 0.232773 Eh
Thermal correction to Enthalpy 0.233718 Eh
Thermal correction to Gibbs Free Energy 0.180417 Eh
Sum of electronic and zero-point Energies -690.027639 Eh
Sum of electronic and thermal Energies -690.014695 Eh
Sum of electronic and thermal Enthalpies -690.013750 Eh
Sum of electronic and thermal Free Energies -690.067051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4151 -0.3604 0.2153 3.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5781 -83.1982 -97.3522 -9.9337 2.1451 -0.5047

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