GENERAL INFO

Title: 000185541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -806.807461978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1829 -5.0472 -1.9673 5.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0870 -113.8466 -111.8524 9.0002 7.9789 -2.0699

JOB |

Energies

Energy Value Units
SCF Done: -806.807459122 Eh
Zero-point correction 0.284670 Eh
Thermal correction to Energy 0.299696 Eh
Thermal correction to Enthalpy 0.300640 Eh
Thermal correction to Gibbs Free Energy 0.242266 Eh
Sum of electronic and zero-point Energies -806.522790 Eh
Sum of electronic and thermal Energies -806.507763 Eh
Sum of electronic and thermal Enthalpies -806.506819 Eh
Sum of electronic and thermal Free Energies -806.565193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1027 5.0694 1.9154 5.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3590 -113.5150 -111.9548 -8.5610 -7.5440 -2.0218

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