GENERAL INFO

Title: 000245307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148551
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO3
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: -706.401548531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3448 -1.0519 0.9203 9.4487

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4261 -83.0812 -90.4177 -9.2154 -2.0723 -1.6736

JOB |

Energies

Energy Value Units
SCF Done: -706.401528127 Eh
Zero-point correction 0.219648 Eh
Thermal correction to Energy 0.234501 Eh
Thermal correction to Enthalpy 0.235445 Eh
Thermal correction to Gibbs Free Energy 0.176514 Eh
Sum of electronic and zero-point Energies -706.181880 Eh
Sum of electronic and thermal Energies -706.167028 Eh
Sum of electronic and thermal Enthalpies -706.166083 Eh
Sum of electronic and thermal Free Energies -706.225014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3850 -1.0772 -0.1693 9.4481

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0892 -83.2269 -90.1316 8.7923 0.6941 1.3038

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