GENERAL INFO

Title: 000130624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 O 1
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: -655.511047308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8531 1.3534 -0.3487 2.3210

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2741 -86.9472 -98.2995 -7.3630 2.3749 -1.9079

JOB |

Energies

Energy Value Units
SCF Done: -655.511047274 Eh
Zero-point correction 0.264407 Eh
Thermal correction to Energy 0.279127 Eh
Thermal correction to Enthalpy 0.280071 Eh
Thermal correction to Gibbs Free Energy 0.223293 Eh
Sum of electronic and zero-point Energies -655.246640 Eh
Sum of electronic and thermal Energies -655.231920 Eh
Sum of electronic and thermal Enthalpies -655.230976 Eh
Sum of electronic and thermal Free Energies -655.287755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8606 -1.3582 -0.2853 2.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4432 -87.0312 -98.4532 -7.2665 -2.0172 1.3234

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