GENERAL INFO

Title: 000174861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -956.993788315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0561 1.7996 -2.9887 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7593 -110.1949 -129.2033 2.1662 -7.4618 -3.9657

JOB |

Energies

Energy Value Units
SCF Done: -956.993810910 Eh
Zero-point correction 0.284892 Eh
Thermal correction to Energy 0.305315 Eh
Thermal correction to Enthalpy 0.306259 Eh
Thermal correction to Gibbs Free Energy 0.233618 Eh
Sum of electronic and zero-point Energies -956.708919 Eh
Sum of electronic and thermal Energies -956.688496 Eh
Sum of electronic and thermal Enthalpies -956.687552 Eh
Sum of electronic and thermal Free Energies -956.760193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1446 -1.7201 -3.0319 3.4889

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9567 -110.6517 -128.7633 1.8786 7.0860 4.4616

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