GENERAL INFO

Title: 000254796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157048
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14O4
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: -917.826002887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3405 -0.6508 1.2745 3.6341

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3074 -116.0951 -113.3042 -3.6401 -6.7666 2.8407

JOB |

Energies

Energy Value Units
SCF Done: -917.826019212 Eh
Zero-point correction 0.260480 Eh
Thermal correction to Energy 0.278417 Eh
Thermal correction to Enthalpy 0.279361 Eh
Thermal correction to Gibbs Free Energy 0.211792 Eh
Sum of electronic and zero-point Energies -917.565539 Eh
Sum of electronic and thermal Energies -917.547603 Eh
Sum of electronic and thermal Enthalpies -917.546658 Eh
Sum of electronic and thermal Free Energies -917.614227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3253 -0.2231 -1.4487 3.6340

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1679 -113.7347 -115.5772 6.4129 -4.8412 -3.1113

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