GENERAL INFO

Title: 000070379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47118
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: -727.123162156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3669 0.6389 0.0005 0.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3857 -106.1631 -100.7284 -2.8953 -0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -727.123154143 Eh
Zero-point correction 0.203978 Eh
Thermal correction to Energy 0.216835 Eh
Thermal correction to Enthalpy 0.217779 Eh
Thermal correction to Gibbs Free Energy 0.164722 Eh
Sum of electronic and zero-point Energies -726.919177 Eh
Sum of electronic and thermal Energies -726.906319 Eh
Sum of electronic and thermal Enthalpies -726.905375 Eh
Sum of electronic and thermal Free Energies -726.958432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3931 -0.6232 -0.0005 0.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7113 -105.9090 -100.7291 4.4018 0.0003 -0.0001

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