GENERAL INFO

Title: 000097830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 O 2
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: -693.813063543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8276 -0.0370 -0.1568 0.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5575 -94.3391 -96.1838 -2.9692 -0.3385 -6.4736

JOB |

Energies

Energy Value Units
SCF Done: -693.812928734 Eh
Zero-point correction 0.288823 Eh
Thermal correction to Energy 0.302759 Eh
Thermal correction to Enthalpy 0.303703 Eh
Thermal correction to Gibbs Free Energy 0.246855 Eh
Sum of electronic and zero-point Energies -693.524105 Eh
Sum of electronic and thermal Energies -693.510170 Eh
Sum of electronic and thermal Enthalpies -693.509226 Eh
Sum of electronic and thermal Free Energies -693.566074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8274 0.0370 0.1587 0.8433

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2528 -93.5297 -97.0652 2.8490 0.4215 -6.2892

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