GENERAL INFO

Title: 000100227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 O 3
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: -842.654211947 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3774 4.4075 0.3551 6.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1034 -98.4670 -117.1403 -19.9707 -1.8728 2.3011

JOB |

Energies

Energy Value Units
SCF Done: -842.654199778 Eh
Zero-point correction 0.255658 Eh
Thermal correction to Energy 0.272623 Eh
Thermal correction to Enthalpy 0.273567 Eh
Thermal correction to Gibbs Free Energy 0.209609 Eh
Sum of electronic and zero-point Energies -842.398541 Eh
Sum of electronic and thermal Energies -842.381577 Eh
Sum of electronic and thermal Enthalpies -842.380633 Eh
Sum of electronic and thermal Free Energies -842.444591 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3932 4.4058 0.0135 6.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4150 -98.1236 -117.4050 -19.6440 -0.1146 -0.1170

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