GENERAL INFO

Title: 000286662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3
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: -897.992629719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8386 1.3451 0.8559 6.0523

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5646 -111.1538 -115.3558 -1.7221 4.3207 -5.7769

JOB |

Energies

Energy Value Units
SCF Done: -897.992621089 Eh
Zero-point correction 0.272917 Eh
Thermal correction to Energy 0.291140 Eh
Thermal correction to Enthalpy 0.292084 Eh
Thermal correction to Gibbs Free Energy 0.225112 Eh
Sum of electronic and zero-point Energies -897.719704 Eh
Sum of electronic and thermal Energies -897.701481 Eh
Sum of electronic and thermal Enthalpies -897.700537 Eh
Sum of electronic and thermal Free Energies -897.767510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9992 0.0944 -0.7940 6.0522

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1581 -107.7499 -118.4818 4.7262 4.1985 -1.3466

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