GENERAL INFO

Title: 000040067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -574.858860214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5724 3.2528 -0.5620 4.1849

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9776 -70.7857 -78.3033 -7.5316 -0.2050 1.5450

JOB |

Energies

Energy Value Units
SCF Done: -574.858844429 Eh
Zero-point correction 0.179096 Eh
Thermal correction to Energy 0.190323 Eh
Thermal correction to Enthalpy 0.191268 Eh
Thermal correction to Gibbs Free Energy 0.141516 Eh
Sum of electronic and zero-point Energies -574.679748 Eh
Sum of electronic and thermal Energies -574.668521 Eh
Sum of electronic and thermal Enthalpies -574.667577 Eh
Sum of electronic and thermal Free Energies -574.717328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5843 3.2679 0.3935 4.1848

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4041 -70.7784 -78.2410 7.2986 -0.5665 -0.9002

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