GENERAL INFO

Title: 000161301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101731
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -882.131501811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7535 -5.0618 1.5063 5.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7710 -112.2395 -113.4163 -13.1506 9.4361 1.7998

JOB |

Energies

Energy Value Units
SCF Done: -882.131497424 Eh
Zero-point correction 0.301638 Eh
Thermal correction to Energy 0.318002 Eh
Thermal correction to Enthalpy 0.318946 Eh
Thermal correction to Gibbs Free Energy 0.258531 Eh
Sum of electronic and zero-point Energies -881.829859 Eh
Sum of electronic and thermal Energies -881.813496 Eh
Sum of electronic and thermal Enthalpies -881.812551 Eh
Sum of electronic and thermal Free Energies -881.872967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6682 5.0902 1.5630 5.9559

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6607 -112.2475 -113.6980 -13.5935 -9.8105 -2.1352

Report data Creative Commons License
This HTML file Creative Commons License