GENERAL INFO

Title: 000135576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 N 1 O 4
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: -1050.39571498 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3414 -1.7619 -3.0990 4.2651

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0721 -130.2794 -138.7581 3.2724 -3.4039 -5.1152

JOB |

Energies

Energy Value Units
SCF Done: -1050.39571818 Eh
Zero-point correction 0.307313 Eh
Thermal correction to Energy 0.329202 Eh
Thermal correction to Enthalpy 0.330146 Eh
Thermal correction to Gibbs Free Energy 0.254495 Eh
Sum of electronic and zero-point Energies -1050.088405 Eh
Sum of electronic and thermal Energies -1050.066517 Eh
Sum of electronic and thermal Enthalpies -1050.065572 Eh
Sum of electronic and thermal Free Energies -1050.141223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8016 -0.2777 -3.8555 4.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6274 -127.2529 -139.5001 6.5472 5.8915 -0.0148

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