GENERAL INFO

Title: 000093852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -707.681809406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0539 -0.8941 -0.4745 1.0136

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3406 -84.8451 -87.4704 -1.8982 5.1029 -5.1035

JOB |

Energies

Energy Value Units
SCF Done: -707.681796654 Eh
Zero-point correction 0.242915 Eh
Thermal correction to Energy 0.258705 Eh
Thermal correction to Enthalpy 0.259649 Eh
Thermal correction to Gibbs Free Energy 0.196568 Eh
Sum of electronic and zero-point Energies -707.438881 Eh
Sum of electronic and thermal Energies -707.423092 Eh
Sum of electronic and thermal Enthalpies -707.422147 Eh
Sum of electronic and thermal Free Energies -707.485229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0826 0.3388 0.9518 1.0137

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6533 -80.6291 -91.5646 5.4390 -1.8543 0.7729

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