GENERAL INFO

Title: 000150789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -727.134382008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1900 -1.9679 0.0308 1.9773

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3537 -87.0102 -103.6217 0.4572 -1.0395 -0.1940

JOB |

Energies

Energy Value Units
SCF Done: -727.134317476 Eh
Zero-point correction 0.204787 Eh
Thermal correction to Energy 0.217333 Eh
Thermal correction to Enthalpy 0.218278 Eh
Thermal correction to Gibbs Free Energy 0.165497 Eh
Sum of electronic and zero-point Energies -726.929531 Eh
Sum of electronic and thermal Energies -726.916984 Eh
Sum of electronic and thermal Enthalpies -726.916040 Eh
Sum of electronic and thermal Free Energies -726.968820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2873 1.9562 0.0075 1.9772

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2592 -86.7570 -103.6674 -0.1913 -0.0054 -0.0231

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