GENERAL INFO

Title: 000185360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 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: -653.275345008 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -0.0329 0.9654 0.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8822 -81.2830 -92.5739 11.2159 0.3692 0.3319

JOB |

Energies

Energy Value Units
SCF Done: -653.275351644 Eh
Zero-point correction 0.234388 Eh
Thermal correction to Energy 0.248088 Eh
Thermal correction to Enthalpy 0.249032 Eh
Thermal correction to Gibbs Free Energy 0.194809 Eh
Sum of electronic and zero-point Energies -653.040963 Eh
Sum of electronic and thermal Energies -653.027264 Eh
Sum of electronic and thermal Enthalpies -653.026320 Eh
Sum of electronic and thermal Free Energies -653.080543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.0015 0.9661 0.9661

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.8928 -82.2618 -92.8076 10.9819 0.0268 -0.0024

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