GENERAL INFO

Title: 000030502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20795
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: -842.666536089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4420 0.8677 1.9580 2.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3628 -100.1546 -108.5204 -4.5761 -6.7458 11.6663

JOB |

Energies

Energy Value Units
SCF Done: -842.666545668 Eh
Zero-point correction 0.255470 Eh
Thermal correction to Energy 0.272618 Eh
Thermal correction to Enthalpy 0.273562 Eh
Thermal correction to Gibbs Free Energy 0.207473 Eh
Sum of electronic and zero-point Energies -842.411076 Eh
Sum of electronic and thermal Energies -842.393928 Eh
Sum of electronic and thermal Enthalpies -842.392984 Eh
Sum of electronic and thermal Free Energies -842.459073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6298 1.7755 -0.9257 2.5818

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9214 -93.4438 -116.3905 7.4041 -2.0731 2.4321

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