GENERAL INFO

Title: 000039626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 N 1 O 3
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: -1051.38677693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5475 1.4871 1.7036 2.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0403 -135.9633 -137.5604 7.6730 0.8765 -2.7211

JOB |

Energies

Energy Value Units
SCF Done: -1051.38672332 Eh
Zero-point correction 0.321239 Eh
Thermal correction to Energy 0.339789 Eh
Thermal correction to Enthalpy 0.340733 Eh
Thermal correction to Gibbs Free Energy 0.273970 Eh
Sum of electronic and zero-point Energies -1051.065484 Eh
Sum of electronic and thermal Energies -1051.046935 Eh
Sum of electronic and thermal Enthalpies -1051.045991 Eh
Sum of electronic and thermal Free Energies -1051.112753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7729 1.3592 1.7242 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8616 -138.0443 -137.5535 4.8879 0.7284 -2.7875

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