GENERAL INFO

Title: 000074128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 O 1
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: -499.725959970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1203 -1.0946 1.3346 2.0578

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4258 -62.3154 -76.1165 4.5145 -5.8247 -2.0342

JOB |

Energies

Energy Value Units
SCF Done: -499.725962557 Eh
Zero-point correction 0.176136 Eh
Thermal correction to Energy 0.185992 Eh
Thermal correction to Enthalpy 0.186936 Eh
Thermal correction to Gibbs Free Energy 0.140250 Eh
Sum of electronic and zero-point Energies -499.549826 Eh
Sum of electronic and thermal Energies -499.539970 Eh
Sum of electronic and thermal Enthalpies -499.539026 Eh
Sum of electronic and thermal Free Energies -499.585712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0724 -1.3618 1.1091 2.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1411 -61.5612 -76.4567 5.6737 -4.6500 0.3915

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