GENERAL INFO

Title: 000098108
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
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: -955.841000490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8101 1.3606 -0.7591 8.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8573 -106.8683 -127.6433 -1.2515 0.8193 -7.4446

JOB |

Energies

Energy Value Units
SCF Done: -955.841007181 Eh
Zero-point correction 0.263044 Eh
Thermal correction to Energy 0.282334 Eh
Thermal correction to Enthalpy 0.283278 Eh
Thermal correction to Gibbs Free Energy 0.212373 Eh
Sum of electronic and zero-point Energies -955.577963 Eh
Sum of electronic and thermal Energies -955.558673 Eh
Sum of electronic and thermal Enthalpies -955.557729 Eh
Sum of electronic and thermal Free Energies -955.628634 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8581 1.2490 0.1144 8.9464

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8669 -104.4510 -130.0159 -0.6271 -0.9171 -0.3247

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