GENERAL INFO

Title: 000293381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3
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: -899.122805167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0401 0.6436 -0.4543 0.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6879 -108.2581 -117.3032 -8.1495 8.8960 -2.6719

JOB |

Energies

Energy Value Units
SCF Done: -899.122796690 Eh
Zero-point correction 0.295417 Eh
Thermal correction to Energy 0.312059 Eh
Thermal correction to Enthalpy 0.313003 Eh
Thermal correction to Gibbs Free Energy 0.248543 Eh
Sum of electronic and zero-point Energies -898.827380 Eh
Sum of electronic and thermal Energies -898.810738 Eh
Sum of electronic and thermal Enthalpies -898.809794 Eh
Sum of electronic and thermal Free Energies -898.874254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0491 -0.4330 -0.6574 0.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4551 -111.4365 -114.3870 -4.4172 -11.3224 4.8240

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