GENERAL INFO

Title: 000007598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 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: -667.283797264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3173 -2.1449 -0.0375 2.1686

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4042 -83.7972 -84.1507 -4.4072 0.0772 0.1384

JOB |

Energies

Energy Value Units
SCF Done: -667.283793606 Eh
Zero-point correction 0.194125 Eh
Thermal correction to Energy 0.206608 Eh
Thermal correction to Enthalpy 0.207552 Eh
Thermal correction to Gibbs Free Energy 0.152963 Eh
Sum of electronic and zero-point Energies -667.089669 Eh
Sum of electronic and thermal Energies -667.077185 Eh
Sum of electronic and thermal Enthalpies -667.076241 Eh
Sum of electronic and thermal Free Energies -667.130830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3048 2.1468 0.0330 2.1685

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3521 -83.7222 -84.1512 4.8643 -0.0812 0.1391

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