GENERAL INFO

Title: 000265581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8O2
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: -535.530007635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7263 4.4421 -0.1666 5.8005

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6649 -71.2675 -72.1667 -15.3725 0.5086 0.1227

JOB |

Energies

Energy Value Units
SCF Done: -535.530015166 Eh
Zero-point correction 0.146867 Eh
Thermal correction to Energy 0.158525 Eh
Thermal correction to Enthalpy 0.159469 Eh
Thermal correction to Gibbs Free Energy 0.107810 Eh
Sum of electronic and zero-point Energies -535.383148 Eh
Sum of electronic and thermal Energies -535.371490 Eh
Sum of electronic and thermal Enthalpies -535.370546 Eh
Sum of electronic and thermal Free Energies -535.422205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6317 -4.5227 0.0009 5.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6858 -71.7460 -72.1572 -15.2124 0.0063 0.0098

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