GENERAL INFO

Title: 000234136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17NO3
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: -823.076110722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0587 2.1203 -3.6426 4.6907

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2145 -102.1731 -108.2053 -1.5175 8.9303 -4.2555

JOB |

Energies

Energy Value Units
SCF Done: -823.076118433 Eh
Zero-point correction 0.282327 Eh
Thermal correction to Energy 0.300707 Eh
Thermal correction to Enthalpy 0.301651 Eh
Thermal correction to Gibbs Free Energy 0.233502 Eh
Sum of electronic and zero-point Energies -822.793791 Eh
Sum of electronic and thermal Energies -822.775411 Eh
Sum of electronic and thermal Enthalpies -822.774467 Eh
Sum of electronic and thermal Free Energies -822.842616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0456 2.7574 3.1959 4.6906

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2970 -100.6090 -110.2456 2.6398 7.8902 2.7263

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