GENERAL INFO

Title: 000199032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -767.782717835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2730 1.2080 -4.0623 4.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7804 -96.4576 -103.3784 3.8717 1.1284 6.1958

JOB |

Energies

Energy Value Units
SCF Done: -767.782764653 Eh
Zero-point correction 0.268729 Eh
Thermal correction to Energy 0.284237 Eh
Thermal correction to Enthalpy 0.285181 Eh
Thermal correction to Gibbs Free Energy 0.224926 Eh
Sum of electronic and zero-point Energies -767.514036 Eh
Sum of electronic and thermal Energies -767.498527 Eh
Sum of electronic and thermal Enthalpies -767.497583 Eh
Sum of electronic and thermal Free Energies -767.557838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8512 -1.6742 -3.8093 4.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6847 -96.4347 -101.4299 3.3314 0.3773 -6.8183

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