GENERAL INFO

Title: 000175081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1090.53266158 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3036 -5.7123 0.1064 7.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1812 -149.6951 -145.3521 7.9271 -2.0288 6.3609

JOB |

Energies

Energy Value Units
SCF Done: -1090.53265721 Eh
Zero-point correction 0.342647 Eh
Thermal correction to Energy 0.365809 Eh
Thermal correction to Enthalpy 0.366753 Eh
Thermal correction to Gibbs Free Energy 0.289046 Eh
Sum of electronic and zero-point Energies -1090.190010 Eh
Sum of electronic and thermal Energies -1090.166848 Eh
Sum of electronic and thermal Enthalpies -1090.165904 Eh
Sum of electronic and thermal Free Energies -1090.243611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8537 6.5365 -0.5474 7.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6229 -150.8492 -146.4468 0.9811 1.6625 7.3930

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